IMPPAT Phytochemical information: 
Methyl propyl pentasulfide

Methyl propyl pentasulfide
Summary

SMILES: CCCSSSSSC
InChI: InChI=1S/C4H10S5/c1-3-4-6-8-9-7-5-2/h3-4H2,1-2H3
InChIKey: RFDQTEOGCIIPEK-UHFFFAOYSA-N
DeepSMILES: CCCSSSSSC
Functional groups: CSSSSSC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Sulfenyl compounds
Synonymous chemical names:
propyl methyl pentasulfide
External chemical identifiers:
CID:CID_528716
Chemical structure download


Methyl propyl pentasulfide
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 218.46
Log P RDKit 4.35
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 4
Number of heavy atoms RDKit 9
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 5
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 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 0
Number of aromatic rings RDKit 0
Total number of rings RDKit 0
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 0


Methyl propyl pentasulfide
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 1
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.47849


Methyl propyl pentasulfide
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 No
Gastrointestinal absorption SwissADME Low
Log Kp (Skin permeation, cm/s) SwissADME -5.42
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 2
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME Yes
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No