IMPPAT Phytochemical information: 
2,4-Dimethylthiophene

2,4-Dimethylthiophene
Summary

SMILES: Cc1scc(c1)C
InChI: InChI=1S/C6H8S/c1-5-3-6(2)7-4-5/h3-4H,1-2H3
InChIKey: CPULIKNSOUFMPL-UHFFFAOYSA-N
DeepSMILES: Ccsccc5)C
Scaffold Graph/Node/Bond level: c1ccsc1
Scaffold Graph/Node level: C1CCSC1
Scaffold Graph level: C1CCCC1
Functional groups: csc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Heteroaromatic compounds
Synonymous chemical names:
thiophene, 2-4-dimethyl, 2,4-dimethylthiophene, 2,4-dimethyl-thiophene
External chemical identifiers:
CID:CID_34296; ZINC:ZINC000001845884; FDASRS:Q9B2TF3UVC; SureChEMBL:SCHEMBL40746; MolPort-016-633-162
Chemical structure download


2,4-Dimethylthiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 112.2
Log P RDKit 2.36
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 1
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 7
Number of heteroatoms RDKit 1
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2,4-Dimethylthiophene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 3
Ghose rule RDKit Failed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.48


2,4-Dimethylthiophene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.30
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No