8-chloro-6H-benzo[b][1,5]benzoxathiepine

C13H9ClOS — CID 12930963

IUPAC8-chloro-6H-benzo[b][1,5]benzoxathiepine
SMILESClc1ccc2c(c1)CSc1ccccc1O2
InChIInChI=1S/C13H9ClOS/c14-10-5-6-11-9(7-10)8-16-13-4-2-1-3-12(13)15-11/h1-7H,8H2
InChIKeyVIQHOCWQUARXFF-UHFFFAOYSA-N
MW248.73 g/mol
LogP4.74
Rot. Bonds

About 8-chloro-6H-benzo[b][1,5]benzoxathiepine

8-chloro-6H-benzo[b][1,5]benzoxathiepine (PubChem CID 12930963) has the molecular formula C13H9ClOS and a molecular weight of 248.73 g/mol. Its IUPAC name is 8-chloro-6H-benzo[b][1,5]benzoxathiepine.

Molecular Properties

Compound Name8-chloro-6H-benzo[b][1,5]benzoxathiepine
PubChem CID12930963
Molecular FormulaC13H9ClOS
Molecular Weight248.73 g/mol
Exact Mass248.01
IUPAC Name8-chloro-6H-benzo[b][1,5]benzoxathiepine
SMILESClc1ccc2c(c1)CSc1ccccc1O2
InChIInChI=1S/C13H9ClOS/c14-10-5-6-11-9(7-10)8-16-13-4-2-1-3-12(13)15-11/h1-7H,8H2
InChIKeyVIQHOCWQUARXFF-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.73
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-chloro-6H-benzo[b][1,5]benzoxathiepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-chlorobenzo[b][1]benzoxepin-5-yl)sulfanyl-N,N-dimethylethanamine
CID 14476080
3-(4-Chlorophenoxy)-1-benzothiophene 1-oxide
CID 15959566
1-[(E)-2-(3-chlorophenyl)ethenyl]sulfonyl-2-methoxybenzene
CID 76310928
8-chloro-2-fluoro-6H-benzo[c][1,5]benzoxathiepine
CID 827163
3-(8-chloro-6H-benzo[b][1,5]benzoxathiepin-6-yl)-N,N-dimethylpropan-1-amine
CID 54855
4-(2-chloro-11H-dibenzo[b,f][1,4]oxathiepin-11-yl)-1-methylpiperidine
CID 3067911
4-(2-Chlorophenyl)sulfanyl-6-fluoro-2-methylidenechromene
CID 20633779
2-Benzylsulfanyl-4-chloro-1-(trifluoromethoxy)benzene
CID 140800518
6-Chloro-2-ethyl-8-methylsulfanyl-2-(trifluoromethyl)chromene
CID 141097907
2-chloro-7-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
CID 141143065
2-chloro-8-fluoro-6H-benzo[b][1,5]benzoxathiepine 5,5-dioxide
CID 141143067
1-Benzylsulfanyl-5-chloro-4-fluoro-2-methoxybenzene
CID 176350410

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6H-benzo[b][1,5]benzoxathiepine?
The IUPAC name of 8-chloro-6H-benzo[b][1,5]benzoxathiepine (CID 12930963) is 8-chloro-6H-benzo[b][1,5]benzoxathiepine.
What is the SMILES notation for 8-chloro-6H-benzo[b][1,5]benzoxathiepine?
The canonical SMILES for 8-chloro-6H-benzo[b][1,5]benzoxathiepine is Clc1ccc2c(c1)CSc1ccccc1O2.
What is the InChIKey of 8-chloro-6H-benzo[b][1,5]benzoxathiepine?
The InChIKey is VIQHOCWQUARXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClOS/c14-10-5-6-11-9(7-10)8-16-13-4-2-1-3-12(13)15-11/h1-7H,8H2.
What are the key properties of 8-chloro-6H-benzo[b][1,5]benzoxathiepine?
8-chloro-6H-benzo[b][1,5]benzoxathiepine has a molecular weight of 248.73 g/mol, XLogP of 4.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6H-benzo[b][1,5]benzoxathiepine is sourced from PubChem (CID 12930963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).