IMPPAT Phytochemical information: 
3H-1,2-Dithiole-3-thione

3H-1,2-Dithiole-3-thione
Summary

SMILES: S=c1ccss1
InChI: InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
DeepSMILES: S=cccss5
Scaffold Graph/Node/Bond level: S=c1ccss1
Scaffold Graph/Node level: SC1CCSS1
Scaffold Graph level: CC1CCCC1
Functional groups: c=S; cssc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dithioles
ClassyFire Subclass: 1,2-dithioles
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
Synonymous chemical names:
3h-1,2-dithiole-3-thione
External chemical identifiers:
CID:CID_68296; ChEMBL:CHEMBL368700; ChEBI:CHEBI:50866; ZINC:ZINC000001846561; FDASRS:WT2QF220RR; SureChEMBL:SCHEMBL362931
Chemical structure download


3H-1,2-Dithiole-3-thione
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 134.25
Log P RDKit 2.54
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 3
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 3
Number of heavy atoms RDKit 6
Number of heteroatoms RDKit 3
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 3
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 3
Number of sp3 hybridized carbon atoms RDKit 0
Shape complexity RDKit 0
Number of rotatable bonds RDKit 0
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 1
Number of aromatic rings RDKit 1
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


3H-1,2-Dithiole-3-thione
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 0.39


3H-1,2-Dithiole-3-thione
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 High
Log Kp (Skin permeation, cm/s) SwissADME -6.00
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


3H-1,2-Dithiole-3-thione
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000319788NQO1918
ENSP00000221130GSR725
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.