(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol

C13H18OS2 — CID 174278039

IUPAC(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol
SMILESC=C/C=C1\CCC2=C(SCCCCS2)C1O
InChIInChI=1S/C13H18OS2/c1-2-5-10-6-7-11-13(12(10)14)16-9-4-3-8-15-11/h2,5,12,14H,1,3-4,6-9H2/b10-5+
InChIKeyAIGWKBBWFJLYFX-BJMVGYQFSA-N
MW254.42 g/mol
LogP3.73
Rot. Bonds1

About (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol

(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol (PubChem CID 174278039) has the molecular formula C13H18OS2 and a molecular weight of 254.42 g/mol. Its IUPAC name is (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol.

Molecular Properties

Compound Name(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol
PubChem CID174278039
Molecular FormulaC13H18OS2
Molecular Weight254.42 g/mol
Exact Mass254.08
IUPAC Name(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol
SMILESC=C/C=C1\CCC2=C(SCCCCS2)C1O
InChIInChI=1S/C13H18OS2/c1-2-5-10-6-7-11-13(12(10)14)16-9-4-3-8-15-11/h2,5,12,14H,1,3-4,6-9H2/b10-5+
InChIKeyAIGWKBBWFJLYFX-BJMVGYQFSA-N
XLogP3.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.42
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol?
The IUPAC name of (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol (CID 174278039) is (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol.
What is the SMILES notation for (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol?
The canonical SMILES for (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol is C=C/C=C1\CCC2=C(SCCCCS2)C1O.
What is the InChIKey of (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol?
The InChIKey is AIGWKBBWFJLYFX-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H18OS2/c1-2-5-10-6-7-11-13(12(10)14)16-9-4-3-8-15-11/h2,5,12,14H,1,3-4,6-9H2/b10-5+.
What are the key properties of (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol?
(8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol has a molecular weight of 254.42 g/mol, XLogP of 3.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-8-prop-2-enylidene-3,4,5,7,9,10-hexahydro-2H-1,6-benzodithiocin-7-ol is sourced from PubChem (CID 174278039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).