1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one

C14H8Cl2OS — CID 12742098

IUPAC1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H8Cl2OS/c15-10-6-5-9-11(17)7-8-3-1-2-4-12(8)18-14(9)13(10)16/h1-6H,7H2
InChIKeyKCUIGFWEVLLNAL-UHFFFAOYSA-N
MW295.19 g/mol
LogP4.88
Rot. Bonds

About 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one

1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one (PubChem CID 12742098) has the molecular formula C14H8Cl2OS and a molecular weight of 295.19 g/mol. Its IUPAC name is 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one.

Molecular Properties

Compound Name1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one
PubChem CID12742098
Molecular FormulaC14H8Cl2OS
Molecular Weight295.19 g/mol
Exact Mass293.97
IUPAC Name1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one
SMILESO=C1Cc2ccccc2Sc2c1ccc(Cl)c2Cl
InChIInChI=1S/C14H8Cl2OS/c15-10-6-5-9-11(17)7-8-3-1-2-4-12(8)18-14(9)13(10)16/h1-6H,7H2
InChIKeyKCUIGFWEVLLNAL-UHFFFAOYSA-N
XLogP4.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1,2-dichloro-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 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one?
The IUPAC name of 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one (CID 12742098) is 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one.
What is the SMILES notation for 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one?
The canonical SMILES for 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one is O=C1Cc2ccccc2Sc2c1ccc(Cl)c2Cl.
What is the InChIKey of 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one?
The InChIKey is KCUIGFWEVLLNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8Cl2OS/c15-10-6-5-9-11(17)7-8-3-1-2-4-12(8)18-14(9)13(10)16/h1-6H,7H2.
What are the key properties of 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one?
1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one has a molecular weight of 295.19 g/mol, XLogP of 4.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-6H-benzo[b][1]benzothiepin-5-one is sourced from PubChem (CID 12742098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).