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

C11H14S2 — CID 13012013

IUPAC2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane
SMILESC1=CCC=CC(C2SCCCS2)=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1,3-4,6-7,11H,2,5,8-9H2
InChIKeyPISNRGBTUYISAD-UHFFFAOYSA-N
MW210.37 g/mol
LogP3.63
Rot. Bonds1

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

2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane (PubChem CID 13012013) has the molecular formula C11H14S2 and a molecular weight of 210.37 g/mol. Its IUPAC name is 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane.

Molecular Properties

Compound Name2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane
PubChem CID13012013
Molecular FormulaC11H14S2
Molecular Weight210.37 g/mol
Exact Mass210.05
IUPAC Name2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane
SMILESC1=CCC=CC(C2SCCCS2)=C1
InChIInChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1,3-4,6-7,11H,2,5,8-9H2
InChIKeyPISNRGBTUYISAD-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane?
The IUPAC name of 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane (CID 13012013) is 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane.
What is the SMILES notation for 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane?
The canonical SMILES for 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane is C1=CCC=CC(C2SCCCS2)=C1.
What is the InChIKey of 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane?
The InChIKey is PISNRGBTUYISAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14S2/c1-2-4-7-10(6-3-1)11-12-8-5-9-13-11/h1,3-4,6-7,11H,2,5,8-9H2.
What are the key properties of 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane?
2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane has a molecular weight of 210.37 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-1,3,6-trien-1-yl-1,3-dithiane is sourced from PubChem (CID 13012013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).