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Showing metabocard for 2-Propene-1-thiol (HMDB0031635)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:33 UTC
Update Date2023-02-21 17:21:04 UTC
HMDB IDHMDB0031635
Secondary Accession Numbers
  • HMDB31635
Metabolite Identification
Common Name2-Propene-1-thiol
Description2-Propene-1-thiol belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS. 2-Propene-1-thiol is an alliaceous, garlic, and onion tasting compound. 2-Propene-1-thiol has been detected, but not quantified in, several different foods, such as onion-family vegetables, green onion, red onion, soft-necked garlics (Allium sativum L. var. sativum), and garden onion (var.). This could make 2-propene-1-thiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Propene-1-thiol.
Structure
Data?1677000064
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031635 (2-Propene-1-thiol)


  Mrv0541 05061306022D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031635 (2-Propene-1-thiol)

HMDB0031635
     RDKit          3D
2-Propene-1-thiol
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5835    0.3038    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.2265   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -0.7343    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.1226    0.4536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    1.0198   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.3618    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.8942   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.3725    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.3786   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.2804   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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3D SDF for HMDB0031635 (2-Propene-1-thiol)


  Mrv0541 05061306022D          

  4  3  0  0  0  0            999 V2000
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031635

> <DATABASE_NAME>
hmdb

> <SMILES>
SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2

> <INCHI_KEY>
ULIKDJVNUXNQHS-UHFFFAOYSA-N

> <FORMULA>
C3H6S

> <MOLECULAR_WEIGHT>
74.145

> <EXACT_MASS>
74.019020882

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
8.360626269018784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-ene-1-thiol

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.4640421506666665

> <ALOGPS_LOGS>
-1.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.00341288727551

> <JCHEM_PKA_STRONGEST_BASIC>
-9.69940790128264

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
23.4526

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
allyl mercaptan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031635 (2-Propene-1-thiol)

HMDB0031635
     RDKit          3D
2-Propene-1-thiol
 10  9  0  0  0  0  0  0  0  0999 V2000
    1.5835    0.3038    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.2265   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -0.7343    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1699    0.1226    0.4536 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391    1.0198   -0.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607   -0.3618    1.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2500    0.8942   -1.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620   -1.3725    0.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -1.3786   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    1.2804   -0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  1  5  1  0
  1  6  1  0
  2  7  1  0
  3  8  1  0
  3  9  1  0
  4 10  1  0
M  END
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PDB for HMDB0031635 (2-Propene-1-thiol)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0031635 (2-Propene-1-thiol)

COMPND    HMDB0031635
HETATM    1  C1  UNL     1       1.583   0.304   0.290  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.428   0.226  -0.354  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.643  -0.734   0.006  1.00  0.00           C  
HETATM    4  S1  UNL     1      -2.170   0.123   0.454  1.00  0.00           S  
HETATM    5  H1  UNL     1       2.339   1.020  -0.004  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.761  -0.362   1.118  1.00  0.00           H  
HETATM    7  H3  UNL     1       0.250   0.894  -1.184  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.362  -1.372   0.869  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.802  -1.379  -0.893  1.00  0.00           H  
HETATM   10  H6  UNL     1      -2.385   1.280  -0.302  1.00  0.00           H  
CONECT    1    2    2    5    6
CONECT    2    3    7
CONECT    3    4    8    9
CONECT    4   10
END
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SMILES for HMDB0031635 (2-Propene-1-thiol)

SCC=C
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INCHI for HMDB0031635 (2-Propene-1-thiol)

InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Propenyl mercaptanHMDB
2-Propenyl-1-thiolHMDB
3-MercaptopropeneHMDB
Allyl mercaptanHMDB
Allyl sulfhydrateHMDB
Allyl thioalcoholHMDB
AllylthiolHMDB
CH2=CHCH2SHHMDB
FEMA 2035HMDB
Chemical FormulaC3H6S
Average Molecular Weight74.145
Monoisotopic Molecular Weight74.019020882
IUPAC Nameprop-2-ene-1-thiol
Traditional Nameallyl mercaptan
CAS Registry Number870-23-5
SMILES
SCC=C
InChI Identifier
InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2
InChI KeyULIKDJVNUXNQHS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as allyl sulfur compounds. Allyl sulfur compounds are compounds containing an allylsulfur group, with the general structure H2C(=CH2)CS.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassAllyl sulfur compounds
Sub ClassNot Available
Direct ParentAllyl sulfur compounds
Alternative Parents
Substituents
  • Allyl sulfur compound
  • Alkylthiol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point65.00 to 67.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility5510 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.507 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.94 g/LALOGPS
logP1.42ALOGPS
logP1.46ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)10ChemAxon
pKa (Strongest Basic)-9.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.45 m³·mol⁻¹ChemAxon
Polarizability8.36 ųChemAxon
Number of Rings0ChemAxon
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]+112.82431661259
DarkChem[M-H]-104.49631661259
DeepCCS[M+H]+119.03430932474
DeepCCS[M-H]-117.20130932474
DeepCCS[M-2H]-152.5530932474
DeepCCS[M+Na]+126.48630932474
AllCCS[M+H]+119.632859911
AllCCS[M+H-H2O]+115.032859911
AllCCS[M+NH4]+123.832859911
AllCCS[M+Na]+125.132859911
AllCCS[M-H]-148.332859911
AllCCS[M+Na-2H]-155.032859911
AllCCS[M+HCOO]-162.432859911

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, 2022.1.9 minutes32390414
Predicted by Siyang on May 30, 202213.5598 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid170.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1808.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid555.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid207.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid414.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid244.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid456.8 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 Acid600.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)702.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1067.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid363.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1095.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid403.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid334.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate650.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA480.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water171.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propene-1-thiolSCC=C903.3Standard polar33892256
2-Propene-1-thiolSCC=C582.6Standard non polar33892256
2-Propene-1-thiolSCC=C585.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Propene-1-thiol,1TMS,isomer #1C=CCS[Si](C)(C)C851.7Semi standard non polar33892256
2-Propene-1-thiol,1TMS,isomer #1C=CCS[Si](C)(C)C857.9Standard non polar33892256
2-Propene-1-thiol,1TBDMS,isomer #1C=CCS[Si](C)(C)C(C)(C)C1077.3Semi standard non polar33892256
2-Propene-1-thiol,1TBDMS,isomer #1C=CCS[Si](C)(C)C(C)(C)C1098.5Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008283
KNApSAcK IDC00054007
Chemspider ID13836713
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13367
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002801
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .