IMPPAT Phytochemical information: 
Tetrahydrothiophene

Tetrahydrothiophene
Summary

SMILES: C1CCCS1
InChI: InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
InChIKey: RAOIDOHSFRTOEL-UHFFFAOYSA-N
DeepSMILES: CCCCS5
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: Thiolanes
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
tetrahydrothiophene
External chemical identifiers:
CID:CID_1127; ChEMBL:CHEMBL1379; ChEBI:CHEBI:48458; ZINC:ZINC000001680812; FDASRS:744EHT13FM; SureChEMBL:SCHEMBL9127; MolPort-000-158-587
Chemical structure download


Tetrahydrothiophene
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 88.18
Log P RDKit 1.51
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 4
Number of heavy atoms RDKit 5
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 0
Number of sp3 hybridized carbon atoms RDKit 4
Shape complexity RDKit 1
Number of rotatable bonds RDKit 0
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 1
Number of aliphatic rings RDKit 1
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 1
Number of saturated rings RDKit 1
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


Tetrahydrothiophene
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 3
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.432299


Tetrahydrothiophene
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -5.87
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No


Tetrahydrothiophene
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000335620GSTA1700
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.