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

C14H16OS — CID 13148600

IUPAC6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2SCC2CCCCC12
InChIInChI=1S/C14H16OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2
InChIKeyUERHNXMBCWBGRI-UHFFFAOYSA-N
MW232.35 g/mol
LogP3.78
Rot. Bonds

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

6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one (PubChem CID 13148600) has the molecular formula C14H16OS and a molecular weight of 232.35 g/mol. Its IUPAC name is 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one.

Molecular Properties

Compound Name6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
PubChem CID13148600
Molecular FormulaC14H16OS
Molecular Weight232.35 g/mol
Exact Mass232.09
IUPAC Name6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one
SMILESO=C1c2ccccc2SCC2CCCCC12
InChIInChI=1S/C14H16OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2
InChIKeyUERHNXMBCWBGRI-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The IUPAC name of 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one (CID 13148600) is 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one.
What is the SMILES notation for 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The canonical SMILES for 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one is O=C1c2ccccc2SCC2CCCCC12.
What is the InChIKey of 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
The InChIKey is UERHNXMBCWBGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16OS/c15-14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)14/h3-4,7-8,10-11H,1-2,5-6,9H2.
What are the key properties of 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one?
6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one has a molecular weight of 232.35 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6a,7,8,9,10,10a-hexahydro-6H-benzo[c][1]benzothiepin-11-one is sourced from PubChem (CID 13148600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).