5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one

C14H16O3S — CID 12581933

IUPAC5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2S(=O)(=O)CC2CCCCC12
InChIInChI=1S/C14H16O3S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2
InChIKeyDVOZRCWLHJLZLG-UHFFFAOYSA-N
MW264.35 g/mol
LogP2.46
Rot. Bonds

About 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one

5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 12581933) has the molecular formula C14H16O3S and a molecular weight of 264.35 g/mol. Its IUPAC name is 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
PubChem CID12581933
Molecular FormulaC14H16O3S
Molecular Weight264.35 g/mol
Exact Mass264.08
IUPAC Name5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2S(=O)(=O)CC2CCCCC12
InChIInChI=1S/C14H16O3S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2
InChIKeyDVOZRCWLHJLZLG-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one (CID 12581933) is 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one is O=C1c2ccccc2S(=O)(=O)CC2CCCCC12.
What is the InChIKey of 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is DVOZRCWLHJLZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3S/c15-14-11-6-2-1-5-10(11)9-18(16,17)13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2.
What are the key properties of 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 264.35 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 12581933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).