2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one

C9H14OS2 — CID 177395484

IUPAC2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
SMILESO=C1CCCC2SCCSCC12
InChIInChI=1S/C9H14OS2/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h7,9H,1-6H2
InChIKeyZYHCDOSZQYRVKM-UHFFFAOYSA-N
MW202.34 g/mol
LogP2.20
Rot. Bonds

About 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one

2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one (PubChem CID 177395484) has the molecular formula C9H14OS2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one.

Molecular Properties

Compound Name2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
PubChem CID177395484
Molecular FormulaC9H14OS2
Molecular Weight202.34 g/mol
Exact Mass202.05
IUPAC Name2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one
SMILESO=C1CCCC2SCCSCC12
InChIInChI=1S/C9H14OS2/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h7,9H,1-6H2
InChIKeyZYHCDOSZQYRVKM-UHFFFAOYSA-N
XLogP2.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one?
The IUPAC name of 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one (CID 177395484) is 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one.
What is the SMILES notation for 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one?
The canonical SMILES for 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one is O=C1CCCC2SCCSCC12.
What is the InChIKey of 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one?
The InChIKey is ZYHCDOSZQYRVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14OS2/c10-8-2-1-3-9-7(8)6-11-4-5-12-9/h7,9H,1-6H2.
What are the key properties of 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one?
2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one has a molecular weight of 202.34 g/mol, XLogP of 2.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,5a,7,8,9,9a-octahydrobenzo[e][1,4]dithiepin-6-one is sourced from PubChem (CID 177395484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).