Np mrd loader

Showing NP-Card for 2-Methyl-5-(methylthio)thiophene (NP0335199)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2024-09-11 00:30:43 UTC
Updated at2024-09-11 00:30:43 UTC
NP-MRD IDNP0335199
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-5-(methylthio)thiophene
Description2-Methyl-5-(methylthio)thiophene belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. 2-Methyl-5-(methylthio)thiophene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335199 (2-Methyl-5-(methylthio)thiophene)


  Mrv0541 02241208282D          

  8  8  0  0  0  0            999 V2000
    0.1120    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
Download

3D MOL for NP0335199 (2-Methyl-5-(methylthio)thiophene)

Download
3D SDF for NP0335199 (2-Methyl-5-(methylthio)thiophene)

  Mrv0541 02241208282D          

  8  8  0  0  0  0            999 V2000
    0.1120    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7132    0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3060   -0.6368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -0.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7558   -0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437   -0.4002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7558    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335199

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1=CC=C(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3

> <INCHI_KEY>
VSUGUKXAAPOFPQ-UHFFFAOYSA-N

> <FORMULA>
C6H8S2

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.750177464002078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-5-(methylsulfanyl)thiophene

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.1937616883333337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.01817229825095

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
40.13890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-5-(methylsulfanyl)thiophene

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0335199 (2-Methyl-5-(methylthio)thiophene)
Download
PDB for NP0335199 (2-Methyl-5-(methylthio)thiophene)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.209   1.189   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.331   1.189   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.811  -0.277   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.571  -1.189   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.671  -0.277   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.277  -0.747   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.135  -0.747   0.000  0.00  0.00           S+0
HETATM    8  C   UNK     0       3.277   0.287   0.000  0.00  0.00           C+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    1    4    7                                                  
CONECT    6    3                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

Download
3D PDB for NP0335199 (2-Methyl-5-(methylthio)thiophene)
Download
SMILES for NP0335199 (2-Methyl-5-(methylthio)thiophene)
CSC1=CC=C(C)S1
Download
INCHI for NP0335199 (2-Methyl-5-(methylthio)thiophene)
InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
Download
View in JSmol
Synonyms
ValueSource
2-Methyl-5-(methylsulphanyl)thiopheneGenerator
Chemical FormulaC6H8S2
Average Mass144.2580 Da
Monoisotopic Mass144.00674 Da
IUPAC Name2-methyl-5-(methylsulfanyl)thiophene
Traditional Name2-methyl-5-(methylsulfanyl)thiophene
CAS Registry NumberNot Available
SMILES
CSC1=CC=C(C)S1
InChI Identifier
InChI=1S/C6H8S2/c1-5-3-4-6(7-2)8-5/h3-4H,1-2H3
InChI KeyVSUGUKXAAPOFPQ-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 aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassAryl thioethers  
Direct ParentAryl thioethers  
Alternative Parents
Substituents
  • Aryl thioether
    • 

  • Alkylarylthioether
    • 

  • 2,5-disubstituted thiophene
    • 

  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Organoheterocyclic compound
    • 

  • Sulfenyl compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.04ALOGPS
logP3.19ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability15.75 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040259  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019976  
KNApSAcK IDNot Available
Chemspider ID125716  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound142508  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available