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Showing metabocard for Phenylmethanethiol (HMDB0029633)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:40 UTC
Update Date2023-02-21 17:18:53 UTC
HMDB IDHMDB0029633
Secondary Accession Numbers
  • HMDB29633
Metabolite Identification
Common NamePhenylmethanethiol
DescriptionPhenylmethanethiol, also known as alpha-mercaptotoluene or alpha-toluenethiol, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Phenylmethanethiol is an alliaceous, coffee, and garlic tasting compound. Phenylmethanethiol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Phenylmethanethiol.
Structure
Data?1676999933
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029633 (Phenylmethanethiol)


  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 HMDB0029633 (Phenylmethanethiol)

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 HMDB0029633 (Phenylmethanethiol)


  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>
HMDB0029633

> <DATABASE_NAME>
hmdb

> <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

$$$$
Download

3D-SDF for HMDB0029633 (Phenylmethanethiol)

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 HMDB0029633 (Phenylmethanethiol)

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 HMDB0029633 (Phenylmethanethiol)

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 HMDB0029633 (Phenylmethanethiol)

SCC1=CC=CC=C1
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INCHI for HMDB0029633 (Phenylmethanethiol)

InChI=1S/C7H8S/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
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View in JSmolView Stereo Labels
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
Chemical FormulaC7H8S
Average Molecular Weight124.203
Monoisotopic Molecular Weight124.034670946
IUPAC Namephenylmethanethiol
Traditional Namebenzyl mercaptan
CAS Registry Number100-53-8
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
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Alkylthiol
  • Hydrocarbon derivative
  • Organosulfur compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-30 °CNot Available
Boiling Point194.00 to 195.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility732.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.739 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.35 g/LALOGPS
logP2.33ALOGPS
logP2.46ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)9.93ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.9 m³·mol⁻¹ChemAxon
Polarizability13.79 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
DarkChem[M+H]+124.41531661259
DarkChem[M-H]-120.80931661259
DeepCCS[M+H]+122.43330932474
DeepCCS[M-H]-119.57530932474
DeepCCS[M-2H]-156.16630932474
DeepCCS[M+Na]+130.92530932474
AllCCS[M+H]+123.532859911
AllCCS[M+H-H2O]+118.632859911
AllCCS[M+NH4]+128.032859911
AllCCS[M+Na]+129.332859911
AllCCS[M-H]-123.032859911
AllCCS[M+Na-2H]-125.532859911
AllCCS[M+HCOO]-128.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.12 minutes32390414
Predicted by Siyang on May 30, 202214.9615 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.1 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2065.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid598.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid232.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid405.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid303.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid630.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid729.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)487.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1282.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid471.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1254.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid433.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid468.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate604.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA448.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water96.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PhenylmethanethiolSCC1=CC=CC=C11596.6Standard polar33892256
PhenylmethanethiolSCC1=CC=CC=C11070.2Standard non polar33892256
PhenylmethanethiolSCC1=CC=CC=C11101.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phenylmethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CC=C11368.5Semi standard non polar33892256
Phenylmethanethiol,1TMS,isomer #1C[Si](C)(C)SCC1=CC=CC=C11218.6Standard non polar33892256
Phenylmethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CC=C11610.1Semi standard non polar33892256
Phenylmethanethiol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)SCC1=CC=CC=C11449.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenylmethanethiol EI-B (Non-derivatized)splash10-0006-9100000000-b022260ca59a5bfe044e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenylmethanethiol EI-B (Non-derivatized)splash10-0006-9100000000-b022260ca59a5bfe044e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethanethiol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9200000000-f3c0ab92f2cebca14f242017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenylmethanethiol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 10V, Positive-QTOFsplash10-004i-4900000000-788383f89b350e4638b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 20V, Positive-QTOFsplash10-004l-9700000000-c9f80d63c016e421d3f62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 40V, Positive-QTOFsplash10-0006-9000000000-398e7c5956a713ca19402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 10V, Negative-QTOFsplash10-0079-9600000000-6143e7db76514c4195a82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 20V, Negative-QTOFsplash10-00dr-7900000000-4a22e0720f1335eae4842016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 40V, Negative-QTOFsplash10-003r-9000000000-3b683c73deb60e5855652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 10V, Positive-QTOFsplash10-0006-9300000000-ea60b74b66ff2abaf4022021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 20V, Positive-QTOFsplash10-0006-9000000000-b9bcbc146483c194410f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 40V, Positive-QTOFsplash10-016u-9000000000-032c4ac5cb84f269b2e12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 10V, Negative-QTOFsplash10-00di-4900000000-12ac39a56c42097f50592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 20V, Negative-QTOFsplash10-00di-3900000000-cac231255cf3335270592021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenylmethanethiol 40V, Negative-QTOFsplash10-004i-9000000000-ee3d463a081060f9e8492021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB000803
KNApSAcK IDNot Available
Chemspider ID13851383
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkBenzyl mercaptan
METLIN IDNot Available
PubChem Compound7509
PDB IDNot Available
ChEBI ID137674
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1017561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Henderson AP, Bleasdale C, Delaney K, Lindstrom AB, Rappaport SM, Waidyanatha S, Watson WP, Golding BT: Evidence for the formation of Michael adducts from reactions of (E,E)-muconaldehyde with glutathione and other thiols. Bioorg Chem. 2005 Oct;33(5):363-73. Epub 2005 Jul 11. [PubMed:16005934 ]
  2. Muglali MI, Liu J, Bashir A, Borissov D, Xu M, Wang Y, Woll C, Rohwerder M: On the complexation kinetics for metallization of organic layers: palladium onto a pyridine-terminated araliphatic thiol film. Phys Chem Chem Phys. 2012 Apr 14;14(14):4703-12. doi: 10.1039/c2cp40072c. Epub 2012 Feb 29. [PubMed:22377589 ]
  3. Wood WF, Sollers BG, Dragoo GA, Dragoo JW: Volatile components in defensive spray of the hooded skunk, Mephitis macroura. J Chem Ecol. 2002 Sep;28(9):1865-70. [PubMed:12449512 ]
  4. Labarbe B, Cheynier V, Brossaud F, Souquet JM, Moutounet M: Quantitative fractionation of grape proanthocyanidins according to their degree of polymerization. J Agric Food Chem. 1999 Jul;47(7):2719-23. [PubMed:10552552 ]
  5. Pelyvas I, Hasegawa A, Whistler RL: Synthesis of N-trifluoroacetyl-L-acosamine, N-trifluoroacetyl-L-daunosamine, and their 1-thio analogs. Carbohydr Res. 1986 Feb 1;146(2):193-203. [PubMed:3955573 ]
  6. Hasegawa JY, Hamada M, Miyamoto T, Nishide K, Kajimoto T, Uenishi J, Node M: The application of phenylmethanethiol and benzenethiol derivatives as odorless organosulfur reagents in the synthesis of thiosugars and thioglycosides. Carbohydr Res. 2005 Oct 31;340(15):2360-8. [PubMed:16143318 ]
  7. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .