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Showing NP-Card for 3,4-Diethylthiophene (NP0337209)

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Record Information
Version2.0
Created at2024-09-11 09:50:10 UTC
Updated at2024-09-11 09:50:11 UTC
NP-MRD IDNP0337209
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,4-Diethylthiophene
Description3,4-Diethylthiophene 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. 3,4-Diethylthiophene is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337209 (3,4-Diethylthiophene)


  Mrv0541 02241216422D          

  9  9  0  0  0  0            999 V2000
    0.4122    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.4288    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
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for NP0337209 (3,4-Diethylthiophene)

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3D SDF for NP0337209 (3,4-Diethylthiophene)

  Mrv0541 02241216422D          

  9  9  0  0  0  0            999 V2000
    0.4122    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4124    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.8410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6637   -0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269    0.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8415    0.4288    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
  1  6  1  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1=CSC=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
KWMRVTDUWMBHRV-UHFFFAOYSA-N

> <FORMULA>
C8H12S

> <MOLECULAR_WEIGHT>
140.246

> <EXACT_MASS>
140.065971074

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.485641073180496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-diethylthiophene

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
3.669667877666666

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.682392978870676

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
42.4482

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-diethylthiophene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337209 (3,4-Diethylthiophene)
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PDB for NP0337209 (3,4-Diethylthiophene)
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       0.769   0.800   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   0.800   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.247  -0.664   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -0.003  -1.570   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       1.239  -0.664   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   1.570   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.437   0.800   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.104   1.570   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.437   0.800   0.000  0.00  0.00           C+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4                                                       
CONECT    6    1    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337209 (3,4-Diethylthiophene)
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SMILES for NP0337209 (3,4-Diethylthiophene)
CCC1=CSC=C1CC
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INCHI for NP0337209 (3,4-Diethylthiophene)
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
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Synonyms
ValueSource
3,4-Diethyl-thiopheneHMDB
Chemical FormulaC8H12S
Average Mass140.2460 Da
Monoisotopic Mass140.06597 Da
IUPAC Name3,4-diethylthiophene
Traditional Name3,4-diethylthiophene
CAS Registry NumberNot Available
SMILES
CCC1=CSC=C1CC
InChI Identifier
InChI=1S/C8H12S/c1-3-7-5-9-6-8(7)4-2/h5-6H,3-4H2,1-2H3
InChI KeyKWMRVTDUWMBHRV-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
    • 

  • 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
logP4.06ALOGPS
logP3.67ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.45 m³·mol⁻¹ChemAxon
Polarizability16.49 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040236  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019951  
KNApSAcK IDNot Available
Chemspider ID454231  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound520753  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available