IMPPAT Phytochemical information: 
1,3-Propanedithiol

1,3-Propanedithiol
Summary

SMILES: SCCCS
InChI: InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2
InChIKey: ZJLMKPKYJBQJNH-UHFFFAOYSA-N
DeepSMILES: SCCCS
Functional groups: CS
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Thiols
ClassyFire Subclass: Alkylthiols
Synonymous chemical names:
1,3-propanedithiol
External chemical identifiers:
CID:CID_8013; ChEBI:CHEBI:44864; ZINC:ZINC000003860693; FDASRS:R4LUJ82U52; SureChEMBL:SCHEMBL25497; MolPort-003-939-167
Chemical structure download


1,3-Propanedithiol
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 108.23
Log P RDKit 1.24
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 2
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 5
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
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 3
Shape complexity RDKit 1
Number of rotatable bonds RDKit 2
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


1,3-Propanedithiol
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 0.488451


1,3-Propanedithiol
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 No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.14
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