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Showing NP-Card for 3-thienyl mercaptan (NP0334240)

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Record Information
Version2.0
Created at2024-09-09 22:47:26 UTC
Updated at2024-09-09 22:47:27 UTC
NP-MRD IDNP0334240
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-thienyl mercaptan
DescriptionFlavouring compound [Flavornet]
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334240 (3-thienyl mercaptan)


  Mrv1533007131513572D          

  6  6  0  0  0  0            999 V2000
   -0.0997    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
    1.2352    0.6294    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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
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3D MOL for NP0334240 (3-thienyl mercaptan)

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3D SDF for NP0334240 (3-thienyl mercaptan)

  Mrv1533007131513572D          

  6  6  0  0  0  0            999 V2000
   -0.0997    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
    1.2352    0.6294    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
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334240

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SC1=CSC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H

> <INCHI_KEY>
VSGXHZUTTFLSBC-UHFFFAOYSA-N

> <FORMULA>
C4H4S2

> <MOLECULAR_WEIGHT>
116.2

> <EXACT_MASS>
115.975442477

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
11.605783736482625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophene-3-thiol

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
1.8468949486666664

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.05848677921612

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
31.1736

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophene-3-thiol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334240 (3-thienyl mercaptan)
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PDB for NP0334240 (3-thienyl mercaptan)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   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  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    5                                                  
CONECT    5    4                                                            
CONECT    6    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0334240 (3-thienyl mercaptan)
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SMILES for NP0334240 (3-thienyl mercaptan)
SC1=CSC=C1
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INCHI for NP0334240 (3-thienyl mercaptan)
InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
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View in JSmol
SynonymsNot Available
Chemical FormulaC4H4S2
Average Mass116.2000 Da
Monoisotopic Mass115.97544 Da
IUPAC Namethiophene-3-thiol
Traditional Namethiophene-3-thiol
CAS Registry NumberNot Available
SMILES
SC1=CSC=C1
InChI Identifier
InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H
InChI KeyVSGXHZUTTFLSBC-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
logP2.19ALOGPS
logP1.85ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)6.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.17 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB029649  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82202  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available