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Showing NP-Card for 5-Methyl-3-thiophenethiol (NP0336279)

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Record Information
Version2.0
Created at2024-09-11 05:31:23 UTC
Updated at2024-09-11 05:31:23 UTC
NP-MRD IDNP0336279
Secondary Accession NumbersNone
Natural Product Identification
Common Name5-Methyl-3-thiophenethiol
Description5-Methyl-3-thiophenethiol, also known as 3-mercapto-5-methylthiophene, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 5-Methyl-3-thiophenethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 5-Methyl-3-thiophenethiol is a component of meat flavour model systems. Cysteine-derived Maillard product. Possesses a green, meaty, herbaceous odour. Component of meat flavour model systems.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336279 (5-Methyl-3-thiophenethiol)


  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
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3D MOL for NP0336279 (5-Methyl-3-thiophenethiol)

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3D SDF for NP0336279 (5-Methyl-3-thiophenethiol)

  Mrv0541 05061311242D          

  7  7  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336279

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(S)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3

> <INCHI_KEY>
AKXPXNGITUAYOF-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.751872633610642

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylthiophene-3-thiol

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.492755758

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379807941878165

> <JCHEM_PKA_STRONGEST_BASIC>
-7.406756780141146

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.2299

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylthiophene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336279 (5-Methyl-3-thiophenethiol)
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PDB for NP0336279 (5-Methyl-3-thiophenethiol)
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       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0       2.735  -1.536   0.000  0.00  0.00           S+0
HETATM    7  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    4    5                                                       
CONECT    3    5    7                                                       
CONECT    4    1    2    7                                                  
CONECT    5    2    3    6                                                  
CONECT    6    5                                                            
CONECT    7    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0336279 (5-Methyl-3-thiophenethiol)
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SMILES for NP0336279 (5-Methyl-3-thiophenethiol)
CC1=CC(S)=CS1
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INCHI for NP0336279 (5-Methyl-3-thiophenethiol)
InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3
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Synonyms
ValueSource
3-Mercapto-5-methylthiopheneHMDB
Chemical FormulaC5H6S2
Average Mass130.2310 Da
Monoisotopic Mass129.99109 Da
IUPAC Name5-methylthiophene-3-thiol
Traditional Name5-methylthiophene-3-thiol
CAS Registry NumberNot Available
SMILES
CC1=CC(S)=CS1
InChI Identifier
InChI=1S/C5H6S2/c1-4-2-5(6)3-7-4/h2-3,6H,1H3
InChI KeyAKXPXNGITUAYOF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Arylthiol
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP2.52ALOGPS
logP2.49ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)6.38ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity36.23 m³·mol⁻¹ChemAxon
Polarizability13.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039788  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019438  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound55295495  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available