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Showing metabocard for 2-Methyl-1-propanethiol (HMDB0031245)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:49 UTC
Update Date2023-02-21 17:20:10 UTC
HMDB IDHMDB0031245
Secondary Accession Numbers
  • HMDB31245
Metabolite Identification
Common Name2-Methyl-1-propanethiol
Description2-Methyl-1-propanethiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 2-Methyl-1-propanethiol is a cooked, mustard, and vegetable tasting compound. 2-Methyl-1-propanethiol has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, guavas (Psidium guajava), and milk and milk products. This could make 2-methyl-1-propanethiol a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Methyl-1-propanethiol.
Structure
Data?1677000010
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031245 (2-Methyl-1-propanethiol)


  Mrv0541 05061305492D          

  5  4  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
    0.8250   -1.4289    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
    1.2375   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
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3D MOL for HMDB0031245 (2-Methyl-1-propanethiol)

HMDB0031245
     RDKit          3D
2-Methyl-1-propanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.7221    1.1722   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    0.0197    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.2262    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.3042    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.1120    0.6523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    2.1126    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.1929   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.1035   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    0.3162    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.9255    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.9560    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -1.7103   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.1871    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -0.6294   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9097    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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3D SDF for HMDB0031245 (2-Methyl-1-propanethiol)


  Mrv0541 05061305492D          

  5  4  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
    0.8250   -1.4289    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
    1.2375   -0.7145    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
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031245

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CS

> <INCHI_IDENTIFIER>
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3

> <INCHI_KEY>
BDFAOUQQXJIZDG-UHFFFAOYSA-N

> <FORMULA>
C4H10S

> <MOLECULAR_WEIGHT>
90.187

> <EXACT_MASS>
90.05032101

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062124742346505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropane-1-thiol

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.9770955033333335

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.177573287617454

> <JCHEM_PKA_STRONGEST_BASIC>
-9.568557334252404

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
28.034100000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1-propanethiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031245 (2-Methyl-1-propanethiol)

HMDB0031245
     RDKit          3D
2-Methyl-1-propanethiol
 15 14  0  0  0  0  0  0  0  0999 V2000
   -0.7221    1.1722   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3031    0.0197    0.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163   -1.2262    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648   -0.3042    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    1.1120    0.6523 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859    2.1126    0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8099    1.1929   -0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3209    1.1035   -1.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4558    0.3162    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0040   -1.9255    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804   -0.9560    0.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878   -1.7103   -0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640   -1.1871    0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2872   -0.6294   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    0.9097    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
M  END
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PDB for HMDB0031245 (2-Methyl-1-propanethiol)

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       1.540  -2.667   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  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4                                                            
CONECT    3    4    5                                                       
CONECT    4    1    2    3                                                  
CONECT    5    3                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0031245 (2-Methyl-1-propanethiol)

COMPND    HMDB0031245
HETATM    1  C1  UNL     1      -0.722   1.172  -0.465  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.303   0.020   0.406  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.116  -1.226   0.159  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.165  -0.304   0.224  1.00  0.00           C  
HETATM    5  S1  UNL     1       2.196   1.112   0.652  1.00  0.00           S  
HETATM    6  H1  UNL     1      -0.386   2.113   0.012  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.810   1.193  -0.538  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.321   1.103  -1.499  1.00  0.00           H  
HETATM    9  H4  UNL     1      -0.456   0.316   1.463  1.00  0.00           H  
HETATM   10  H5  UNL     1      -1.004  -1.925   0.999  1.00  0.00           H  
HETATM   11  H6  UNL     1      -2.180  -0.956   0.042  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.688  -1.710  -0.747  1.00  0.00           H  
HETATM   13  H8  UNL     1       1.364  -1.187   0.897  1.00  0.00           H  
HETATM   14  H9  UNL     1       1.287  -0.629  -0.831  1.00  0.00           H  
HETATM   15  H10 UNL     1       2.974   0.910   1.781  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    4    9
CONECT    3   10   11   12
CONECT    4    5   13   14
CONECT    5   15
END
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SMILES for HMDB0031245 (2-Methyl-1-propanethiol)

CC(C)CS
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INCHI for HMDB0031245 (2-Methyl-1-propanethiol)

InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-IsobutanethiolHMDB
1-mercapto-2-MethylpropaneHMDB
1-MercaptoisobutaneHMDB
2-Methyl propanethiolHMDB
2-Methyl-1-propylthiolHMDB
2-Methylpropane-1-thiolHMDB
FEMA 3874HMDB
iso-C4H9SHHMDB
IsobutanethiolHMDB
Isobutyl mercaptanHMDB
Isobutyl thiolHMDB
Thioisobutyl alcoholHMDB
Chemical FormulaC4H10S
Average Molecular Weight90.187
Monoisotopic Molecular Weight90.05032101
IUPAC Name2-methylpropane-1-thiol
Traditional Name2-methyl-1-propanethiol
CAS Registry Number513-44-0
SMILES
CC(C)CS
InChI Identifier
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChI KeyBDFAOUQQXJIZDG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThiols
Sub ClassAlkylthiols
Direct ParentAlkylthiols
Alternative Parents
Substituents
  • 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 application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-79 °CNot Available
Boiling Point88.50 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1723 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.305 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP2.27ALOGPS
logP1.98ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity28.03 m³·mol⁻¹ChemAxon
Polarizability11.06 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]+117.16431661259
DarkChem[M-H]-109.98331661259
DeepCCS[M+H]+128.42730932474
DeepCCS[M-H]-126.37130932474
DeepCCS[M-2H]-161.92830932474
DeepCCS[M+Na]+136.48530932474
AllCCS[M+H]+121.632859911
AllCCS[M+H-H2O]+117.232859911
AllCCS[M+NH4]+125.632859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-140.132859911
AllCCS[M+Na-2H]-145.832859911
AllCCS[M+HCOO]-152.132859911

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, 2022.2.63 minutes32390414
Predicted by Siyang on May 30, 202216.6671 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.83 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid126.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2210.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid690.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid253.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid481.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid275.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid640.8 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 Acid719.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)705.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1220.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid420.5 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1427.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid473.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate719.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA598.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water147.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propanethiolCC(C)CS862.6Standard polar33892256
2-Methyl-1-propanethiolCC(C)CS660.5Standard non polar33892256
2-Methyl-1-propanethiolCC(C)CS682.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methyl-1-propanethiol,1TMS,isomer #1CC(C)CS[Si](C)(C)C898.2Semi standard non polar33892256
2-Methyl-1-propanethiol,1TMS,isomer #1CC(C)CS[Si](C)(C)C919.9Standard non polar33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1CC(C)CS[Si](C)(C)C(C)(C)C1129.6Semi standard non polar33892256
2-Methyl-1-propanethiol,1TBDMS,isomer #1CC(C)CS[Si](C)(C)C(C)(C)C1148.9Standard non polar33892256
Spectra
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 IDFDB003273
KNApSAcK IDNot Available
Chemspider ID10118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10558
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056601
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.. .