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

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

SMILES: C=CC1SCC=CS1
InChI: InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
InChIKey: XUKBDTUPIIADOP-UHFFFAOYSA-N
DeepSMILES: C=CCSCC=CS6
Scaffold Graph/Node/Bond level: C1=CSCSC1
Scaffold Graph/Node level: C1CSCSC1
Scaffold Graph level: C1CCCCC1
Functional groups: C=CC1SC=CCS1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Dithiins
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Monoterpenoids
NP Classifier Class: Acyclic monoterpenoids
Synonymous chemical names:
2-vinyl-4H-1, 3-dithiin, 2-vinyl-4h-1,3-dithiin, 2-vinyl-4h[1,3]-dithiin, 2-vinyl-4h-13-dithiin, 2-vinyl-4h-1, 3-dithiin, 2-vinyl-4h-1, 3-dithin
External chemical identifiers:
CID:CID_133337; SureChEMBL:SCHEMBL1300233
Chemical structure download


2-Vinyl-4H-1,3-dithiine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 144.26
Log P RDKit 2.49
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


2-Vinyl-4H-1,3-dithiine
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 0.518527


2-Vinyl-4H-1,3-dithiine
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 -5.55
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


2-Vinyl-4H-1,3-dithiine
Human target proteins
Protein identifierHGNC symbolCombined score from STITCH database
ENSP00000304283RAC3855
ENSP00000339467RHOG786
ENSP00000348461RAC1855
The human target proteins were predicted using STITCH, a database of Chemical-Protein interaction networks.