2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane

C11H14S2 — CID 13012012

IUPAC2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane
SMILESC1=CC=CC(C2SCCCS2)C=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6-7,10-11H,5,8-9H2
InChIKeyLWSBWWAAYCMQBA-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.48
Rot. Bonds1

About 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane

2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane (PubChem CID 13012012) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane.

Molecular Properties

Compound Name2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane
PubChem CID13012012
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane
SMILESC1=CC=CC(C2SCCCS2)C=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6-7,10-11H,5,8-9H2
InChIKeyLWSBWWAAYCMQBA-UHFFFAOYSA-N
XLogP3.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.37
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane 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 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane?
The IUPAC name of 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane (CID 13012012) is 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane.
What is the SMILES notation for 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane?
The canonical SMILES for 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane is C1=CC=CC(C2SCCCS2)C=C1.
What is the InChIKey of 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane?
The InChIKey is LWSBWWAAYCMQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1-4,6-7,10-11H,5,8-9H2.
What are the key properties of 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane?
2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane has a molecular weight of 210.37 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-2,4,6-trien-1-yl-1,3-dithiane is sourced from PubChem (CID 13012012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).