IMPPAT Phytochemical information: 
2-Methyl-4-propyl-1,3-oxathiane

2-Methyl-4-propyl-1,3-oxathiane
Summary

SMILES: CCCC1CCOC(S1)C
InChI: InChI=1S/C8H16OS/c1-3-4-8-5-6-9-7(2)10-8/h7-8H,3-6H2,1-2H3
InChIKey: GKGOLPMYJJXRGD-UHFFFAOYSA-N
DeepSMILES: CCCCCCOCS6)C
Scaffold Graph/Node/Bond level: C1COCSC1
Scaffold Graph/Node level: C1COCSC1
Scaffold Graph level: C1CCCCC1
Functional groups: COC(C)SC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Oxathianes
Synonymous chemical names:
2-methyl-4-propyl-1,3-oxathiane
External chemical identifiers:
CID:CID_101010; ChEMBL:CHEMBL3183970; ChEBI:CHEBI:87335; SureChEMBL:SCHEMBL238101; MolPort-003-960-142
Chemical structure download


2-Methyl-4-propyl-1,3-oxathiane
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 160.28
Log P RDKit 2.65
Topological polar surface area (Å2) RDKit 9.23
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 8
Number of heavy atoms RDKit 10
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 1
Number of chiral carbon atoms RDKit 2
Stereochemical complexity RDKit 0.25
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 0
Number of sp3 hybridized carbon atoms RDKit 8
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
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


2-Methyl-4-propyl-1,3-oxathiane
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 0
Ghose filter RDKit Passed
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 0.613906


2-Methyl-4-propyl-1,3-oxathiane
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 -5.35
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