Np mrd loader

Showing NP-Card for 2-Thiophenemethanethiol (NP0337420)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 10:47:19 UTC
Updated at2024-09-11 10:47:19 UTC
NP-MRD IDNP0337420
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Thiophenemethanethiol
Description2-Thiophenemethanethiol, also known as 2-thenyl mercaptan or 2-(mercaptomethyl)thiophene, 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. 2-Thiophenemethanethiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Thiophenemethanethiol is a coffee, fishy, and roast tasting compound. Outside of the human body,.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337420 (2-Thiophenemethanethiol)


  Mrv0541 05061306102D          

  7  7  0  0  0  0            999 V2000
    0.9803   -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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
   -0.1467    2.3518    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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
Download

3D MOL for NP0337420 (2-Thiophenemethanethiol)

Download
3D SDF for NP0337420 (2-Thiophenemethanethiol)

  Mrv0541 05061306102D          

  7  7  0  0  0  0            999 V2000
    0.9803   -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
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    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
   -0.1467    2.3518    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
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337420

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SCC1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2

> <INCHI_KEY>
GCZQHDFWKVMZOE-UHFFFAOYSA-N

> <FORMULA>
C5H6S2

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
129.991091572

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.551423562169312

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
thiophen-2-ylmethanethiol

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.3701468176666665

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.83847780471758

> <JCHEM_PKA_STRONGEST_BASIC>
-8.104844500109628

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.9464

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiophen-2-ylmethanethiol

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0337420 (2-Thiophenemethanethiol)
Download
PDB for NP0337420 (2-Thiophenemethanethiol)
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       1.830  -0.290   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   3.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.274   4.390   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    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    7                                                       
CONECT    4    5    6                                                       
CONECT    5    2    4    7                                                  
CONECT    6    4                                                            
CONECT    7    3    5                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

Download
3D PDB for NP0337420 (2-Thiophenemethanethiol)
Download
SMILES for NP0337420 (2-Thiophenemethanethiol)
SCC1=CC=CS1
Download
INCHI for NP0337420 (2-Thiophenemethanethiol)
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
Download
View in JSmol
Synonyms
ValueSource
2-(Mercaptomethyl)thiopheneHMDB
2-Thenyl mercaptanHMDB
2-ThenylmercaptanHMDB
2-ThenylthiolHMDB
2-ThienylmethanethiolHMDB
2-ThiophenemethenethiolHMDB
Thenyl mercaptanHMDB
Thiophene-2-methanethiolHMDB
Chemical FormulaC5H6S2
Average Mass130.2310 Da
Monoisotopic Mass129.99109 Da
IUPAC Namethiophen-2-ylmethanethiol
Traditional Namethiophen-2-ylmethanethiol
CAS Registry NumberNot Available
SMILES
SCC1=CC=CS1
InChI Identifier
InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChI KeyGCZQHDFWKVMZOE-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
    • 

  • Alkylthiol
    • 

  • 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
logP2.73ALOGPS
logP2.37ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.95 m³·mol⁻¹ChemAxon
Polarizability13.55 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031853  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008537  
KNApSAcK IDNot Available
Chemspider ID72624  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80408  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available