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Showing NP-Card for 2-Methyl-1-propanethiol (NP0046132)

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Record Information
Version2.0
Created at2022-03-17 19:49:00 UTC
Updated at2022-03-17 19:49:00 UTC
NP-MRD IDNP0046132
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-1-propanethiol
Description2-Methyl-1-propanethiol, also known as 1-isobutanethiol or 1-mercapto-2-methylpropane, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Methyl-1-propanethiol is a cooked, mustard, and vegetable tasting compound. Outside of the human body, 2-Methyl-1-propanethiol has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, guava, and milk and milk products. This could make 2-methyl-1-propanethiol a potential biomarker for the consumption of these foods. Food additive listed in the EAFUS Food Additive Database (Jan. 2001).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046132 (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 NP0046132 (2-Methyl-1-propanethiol)

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3D SDF for NP0046132 (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>
NP0046132

> <DATABASE_NAME>
NP-MRD

> <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 NP0046132 (2-Methyl-1-propanethiol)
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PDB for NP0046132 (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 NP0046132 (2-Methyl-1-propanethiol)
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SMILES for NP0046132 (2-Methyl-1-propanethiol)
CC(C)CS
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INCHI for NP0046132 (2-Methyl-1-propanethiol)
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
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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 Mass90.1870 Da
Monoisotopic Mass90.05032 Da
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Psidium guajavaFooDB
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0031245  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDNot Available
References
General ReferencesNot Available