IMPPAT Phytochemical information: 
2,5-Dibutylthiophene

2,5-Dibutylthiophene
Summary

SMILES: CCCCc1ccc(s1)CCCC
InChI: InChI=1S/C12H20S/c1-3-5-7-11-9-10-12(13-11)8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKey: NHLXPPMDOYFYFF-UHFFFAOYSA-N
DeepSMILES: CCCCccccs5)CCCC
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: Thiophenes
ClassyFire Subclass: 2,5-disubstituted thiophenes
Synonymous chemical names:
2,5-dibutylthiophene
External chemical identifiers:
CID:CID_592857; SureChEMBL:SCHEMBL8564647
Chemical structure download


2,5-Dibutylthiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 196.36
Log P RDKit 4.43
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 12
Number of heavy atoms RDKit 13
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 8
Shape complexity RDKit 0.67
Number of rotatable bonds RDKit 6
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


2,5-Dibutylthiophene
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 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Bad
Pfizer 3/75 rule RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.63


2,5-Dibutylthiophene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -3.90
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 Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No