3-chloro-6H-benzo[b][1]benzothiepin-5-one

C14H9ClOS — CID 827055

IUPAC3-chloro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2
InChIKeyRFEQOXYRLRIDPF-UHFFFAOYSA-N
MW260.75 g/mol
LogP4.23
Rot. Bonds

About 3-chloro-6H-benzo[b][1]benzothiepin-5-one

3-chloro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 827055) has the molecular formula C14H9ClOS and a molecular weight of 260.75 g/mol. Its IUPAC name is 3-chloro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name3-chloro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID827055
Molecular FormulaC14H9ClOS
Molecular Weight260.75 g/mol
Exact Mass260.01
IUPAC Name3-chloro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2
InChIKeyRFEQOXYRLRIDPF-UHFFFAOYSA-N
XLogP4.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.75
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-chloro-6H-benzo[b][1]benzothiepin-5-one 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 3-chloro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 3-chloro-6H-benzo[b][1]benzothiepin-5-one (CID 827055) is 3-chloro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 3-chloro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 3-chloro-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 3-chloro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is RFEQOXYRLRIDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClOS/c15-10-5-6-14-11(8-10)12(16)7-9-3-1-2-4-13(9)17-14/h1-6,8H,7H2.
What are the key properties of 3-chloro-6H-benzo[b][1]benzothiepin-5-one?
3-chloro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 260.75 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 827055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).