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Showing metabocard for S-Phenyl thioacetate (HMDB0257424)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:23:14 UTC
Update Date2021-09-26 23:13:47 UTC
HMDB IDHMDB0257424
Secondary Accession NumbersNone
Metabolite Identification
Common NameS-Phenyl thioacetate
DescriptionS-Phenyl thioacetate, also known as thiophenyl acetate, belongs to the class of organic compounds known as thiophenol esters. These are thioester derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. Based on a literature review a significant number of articles have been published on S-Phenyl thioacetate. This compound has been identified in human blood as reported by (PMID: 31557052 ). S-phenyl thioacetate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically S-Phenyl thioacetate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257424 (S-Phenyl thioacetate)


  Mrv1652309112120232D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
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3D MOL for HMDB0257424 (S-Phenyl thioacetate)

HMDB0257424
     RDKit          3D
S-Phenyl thioacetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6306   -0.0161   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.4381    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -0.6821    1.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.6068    1.8477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.2079    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.0696    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.3995   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.3884   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.8857   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.2020    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.6970   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.0181   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.0927   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.8370    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.4125   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.6027   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.6727   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -2.2265    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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3D SDF for HMDB0257424 (S-Phenyl thioacetate)


  Mrv1652309112120232D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257424

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3

> <INCHI_KEY>
WBISVCLTLBMTDS-UHFFFAOYSA-N

> <FORMULA>
C8H8OS

> <MOLECULAR_WEIGHT>
152.21

> <EXACT_MASS>
152.029586052

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.779447993276715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(phenylsulfanyl)ethan-1-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.055061301333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.140474758991263

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
43.633700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiacetic acid, S-phenyl ester

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0257424 (S-Phenyl thioacetate)

HMDB0257424
     RDKit          3D
S-Phenyl thioacetate
 18 18  0  0  0  0  0  0  0  0999 V2000
    2.6306   -0.0161   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.4381    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420   -0.6821    1.5131 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0763   -0.6068    1.8477 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -0.2079    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8469    1.0696    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.3995   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.3884   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570   -0.8857   -0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -1.2020    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193   -0.6970   -1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.0181   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.0927   -0.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544    1.8370    1.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3262    2.4125   -0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4095    0.6027   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5500   -1.6727   -1.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6127   -2.2265    0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  6 14  1  0
  7 15  1  0
  8 16  1  0
  9 17  1  0
 10 18  1  0
M  END
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PDB for HMDB0257424 (S-Phenyl thioacetate)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM    4  S   UNK     0       1.334   3.850   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0257424 (S-Phenyl thioacetate)

COMPND    HMDB0257424
HETATM    1  C1  UNL     1       2.631  -0.016  -0.495  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.602  -0.438   0.931  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.642  -0.682   1.513  1.00  0.00           O  
HETATM    4  S1  UNL     1       1.076  -0.607   1.848  1.00  0.00           S  
HETATM    5  C3  UNL     1      -0.336  -0.208   0.829  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.847   1.070   0.737  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.935   1.399  -0.042  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.548   0.388  -0.773  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.057  -0.886  -0.695  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.960  -1.202   0.095  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.319  -0.697  -1.055  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.049   1.018  -0.592  1.00  0.00           H  
HETATM   13  H3  UNL     1       1.616  -0.093  -0.949  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.354   1.837   1.313  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.326   2.412  -0.105  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.410   0.603  -1.401  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.550  -1.673  -1.276  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.613  -2.227   0.119  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   14
CONECT    7    8    8   15
CONECT    8    9   16
CONECT    9   10   10   17
CONECT   10   18
END
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SMILES for HMDB0257424 (S-Phenyl thioacetate)

CC(=O)SC1=CC=CC=C1
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INCHI for HMDB0257424 (S-Phenyl thioacetate)

InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
S-Phenyl thioacetic acidGenerator
1-(Phenylsulphanyl)ethan-1-oneHMDB
Thiophenyl acetateHMDB
Chemical FormulaC8H8OS
Average Molecular Weight152.21
Monoisotopic Molecular Weight152.029586052
IUPAC Name1-(phenylsulfanyl)ethan-1-one
Traditional Namethiacetic acid, S-phenyl ester
CAS Registry NumberNot Available
SMILES
CC(=O)SC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8OS/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H3
InChI KeyWBISVCLTLBMTDS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiophenol esters. These are thioester derivatives of thiophenols. Thiophenol is a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
KingdomOrganic compounds
Super ClassBenzenoids
ClassThiophenol esters
Sub ClassNot Available
Direct ParentThiophenol esters
Alternative Parents
Substituents
  • Thiophenol ester
  • Aryl thioether
  • Monocyclic benzene moiety
  • Carbothioic s-ester
  • Thiocarboxylic acid ester
  • Sulfenyl compound
  • Thiocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.25ALOGPS
logP2.06ChemAxon
logS-2.3ALOGPS
pKa (Strongest Basic)-6.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity43.63 m³·mol⁻¹ChemAxon
Polarizability15.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+128.65430932474
DeepCCS[M-H]-125.42530932474
DeepCCS[M-2H]-162.46530932474
DeepCCS[M+Na]+137.77330932474
AllCCS[M+H]+129.032859911
AllCCS[M+H-H2O]+124.532859911
AllCCS[M+NH4]+133.232859911
AllCCS[M+Na]+134.432859911
AllCCS[M-H]-128.932859911
AllCCS[M+Na-2H]-130.532859911
AllCCS[M+HCOO]-132.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
S-Phenyl thioacetateCC(=O)SC1=CC=CC=C11871.5Standard polar33892256
S-Phenyl thioacetateCC(=O)SC1=CC=CC=C11265.2Standard non polar33892256
S-Phenyl thioacetateCC(=O)SC1=CC=CC=C11248.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - S-Phenyl thioacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ox-9600000000-47da140a2770c1de47ed2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - S-Phenyl thioacetate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13041
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13630
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]