IMPPAT Phytochemical information: 
3-Vinyl-4H-1,2-dithiin

3-Vinyl-4H-1,2-dithiin
Summary

SMILES: C=CC1CC=CSS1
InChI: InChI=1S/C6H8S2/c1-2-6-4-3-5-7-8-6/h2-3,5-6H,1,4H2
InChIKey: NLHCAGKOLUBCBZ-UHFFFAOYSA-N
DeepSMILES: C=CCCC=CSS6
Scaffold Graph/Node/Bond level: C1=CSSCC1
Scaffold Graph/Node level: C1CCSSC1
Scaffold Graph level: C1CCCCC1
Functional groups: C=CC; C1=CSSCC1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organosulfur compounds
ClassyFire Class: Organic disulfides
Synonymous chemical names:
3-vinyl-4h-1, 2-dithiin, 3-vinyl-3, 4-dihydro-1, 2-dithin, 34-dihydro-3-vinyl-12-dithiin, 3-vinyl-4H-1, 2-dithiin, 3-vinyl-3,4-dihydro-1,2-dithiin
External chemical identifiers:
CID:CID_150636; SureChEMBL:SCHEMBL1301059
Chemical structure download


3-Vinyl-4H-1,2-dithiin
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 144.26
Log P RDKit 2.84
Topological polar surface area (Å2) RDKit 0
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 6
Number of heavy atoms RDKit 8
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 0
Number of sulfur atoms RDKit 2
Number of chiral carbon atoms RDKit 1
Stereochemical complexity RDKit 0.17
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 4
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.33
Number of rotatable bonds RDKit 1
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-Vinyl-4H-1,2-dithiin
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 2
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 0.40978


3-Vinyl-4H-1,2-dithiin
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 -5.72
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 No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No