IMPPAT Phytochemical information: 
3,6-Dihydro-2H-thiopyran

3,6-Dihydro-2H-thiopyran
Summary

SMILES: S1CCC=CC1
InChI: InChI=1S/C5H8S/c1-2-4-6-5-3-1/h1-2H,3-5H2
InChIKey: UNVYSECOIMWWKM-UHFFFAOYSA-N
DeepSMILES: SCCC=CC6
Scaffold Graph/Node/Bond level: C1=CCSCC1
Scaffold Graph/Node level: C1CCSCC1
Scaffold Graph level: C1CCCCC1
Functional groups: CSC; CC=CC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Thiopyrans
Synonymous chemical names:
2h-thiopyran,5,6-dihydro
External chemical identifiers:
CID:CID_567880; ZINC:ZINC000078067302; SureChEMBL:SCHEMBL1012959; MolPort-044-724-535
Chemical structure download


3,6-Dihydro-2H-thiopyran
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 100.19
Log P RDKit 1.68
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 5
Number of heavy atoms RDKit 6
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 2
Number of sp3 hybridized carbon atoms RDKit 3
Shape complexity RDKit 0.6
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 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


3,6-Dihydro-2H-thiopyran
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 0.42


3,6-Dihydro-2H-thiopyran
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 -5.80
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
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