Showing metabocard for benzylthiol (MMDBc0054358)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:08:30 UTC
Update Date2025-01-16 00:40:48 UTC
Metabolite IDMMDBc0054358
Metabolite Identification
Common Namebenzylthiol
DescriptionPhenylmethanethiol is a flavouring agent
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f539427fe18>


  Mrv0541 02241216292D          

  8  8  0  0  0  0            999 V2000
    1.0727    1.2383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f539427fe18>

HMDB0029633
     RDKit          3D
Phenylmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9919    0.3888    0.7081 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.6647   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.2253   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.0585   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.4142   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.4975    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.7775    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.1580    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.8090    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.1154   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.7487   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.7845   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.4161   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7748    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.5054    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.1707    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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3D SDF for #<Metabolite:0x00007f539427fe18>


  Mrv0541 02241216292D          

  8  8  0  0  0  0            999 V2000
    1.0727    1.2383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295   -1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0727   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3295    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054358

> <DATABASE_NAME>
MIME

> <SMILES>
SCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2

> <INCHI_KEY>
UENWRTRMUIOCKN-UHFFFAOYSA-N

> <FORMULA>
C7H8S

> <MOLECULAR_WEIGHT>
124.203

> <EXACT_MASS>
124.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.785797934410102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
phenylmethanethiol

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.4572654446666666

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.93118052784932

> <JCHEM_PKA_STRONGEST_BASIC>
-9.721234435270564

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.9025

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl mercaptan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f539427fe18>

HMDB0029633
     RDKit          3D
Phenylmethanethiol
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.9919    0.3888    0.7081 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260    0.6647   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530    0.2253   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118   -1.0585   -0.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.4142   -0.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1376   -0.4975    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    0.7775    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3745    1.1580    0.2783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833   -0.8090    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    0.1154   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8635    1.7487   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -1.7845   -1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565   -2.4161   -0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1463   -0.7748    0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    1.5054    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0210    2.1707    0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  4 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
M  END
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PDB for #<Metabolite:0x00007f539427fe18>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  S   UNK     0       2.002   2.311   0.000  0.00  0.00           S+0
HETATM    2  C   UNK     0       2.002   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.615  -0.001   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.615  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.615  -2.311   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.002  -1.541   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.002  -0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.615   0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    3    7                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007f539427fe18>

COMPND    HMDB0029633
HETATM    1  S1  UNL     1       2.992   0.389   0.708  1.00  0.00           S  
HETATM    2  C1  UNL     1       1.826   0.665  -0.658  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.453   0.225  -0.307  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.012  -1.058  -0.551  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.290  -1.414  -0.199  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.138  -0.497   0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.665   0.777   0.618  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.374   1.158   0.278  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.683  -0.809   1.366  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.122   0.115  -1.568  1.00  0.00           H  
HETATM   11  H3  UNL     1       1.864   1.749  -0.896  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.665  -1.784  -1.009  1.00  0.00           H  
HETATM   13  H5  UNL     1      -1.656  -2.416  -0.381  1.00  0.00           H  
HETATM   14  H6  UNL     1      -3.146  -0.775   0.660  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.325   1.505   1.080  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.021   2.171   0.469  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3   10   11
CONECT    3    4    4    8
CONECT    4    5   12
CONECT    5    6    6   13
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8   16
END
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SMILES for #<Metabolite:0x00007f539427fe18>

SCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007f539427fe18>

InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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Synonyms
ValueSource
(Mercaptomethyl)benzeneChEBI
alpha-MercaptotolueneChEBI
alpha-ToluenethiolChEBI
alpha-ToluolthiolChEBI
BenzenemethanethiolChEBI
Benzyl hydrosulfideChEBI
Benzyl mercaptanChEBI
BenzylthiolChEBI
Phenylmethyl mercaptanChEBI
Thiobenzyl alcoholChEBI
Toluene-alpha-thiolChEBI
a-MercaptotolueneGenerator
Α-mercaptotolueneGenerator
a-ToluenethiolGenerator
Α-toluenethiolGenerator
a-ToluolthiolGenerator
Α-toluolthiolGenerator
Benzyl hydrosulphideGenerator
Toluene-a-thiolGenerator
Toluene-α-thiolGenerator
(Mercaptomethyl)polystyreneHMDB
(Thiomethyl)benzeneHMDB
a-Toluenethiol, 8ciHMDB
alpha -MercaptotolueneHMDB
alpha -ToluenethiolHMDB
alpha -ToluolthiolHMDB
alpha -Tolyl mercaptanHMDB
alpha-mercapto-TolueneHMDB
alpha-Tolyl mercaptanHMDB
Benzenemethanethiol, 9ciHMDB
Benzyl thiolHMDB
BenzylhydrosulfideHMDB
Dodeoyl benzyl mercaptanHMDB
FEMA 2147HMDB
Mercaptomethyl, polymer-boundHMDB
Phenyl-methanethiolHMDB
Thiol, polymer-boundHMDB
PhenylmethanethiolChEBI
Molecular FormulaC7H8S
Average Mass124.203
Monoisotopic Mass124.034670946
IUPAC Namephenylmethanethiol
Traditional Namebenzyl mercaptan
CAS Registry NumberNot Available
SMILES
SCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
InChI KeyUENWRTRMUIOCKN-UHFFFAOYSA-N