8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one

C10H9BrOS — CID 118990041

IUPAC8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one
SMILESO=C1CCSc2cc(Br)ccc2C1
InChIInChI=1S/C10H9BrOS/c11-8-2-1-7-5-9(12)3-4-13-10(7)6-8/h1-2,6H,3-5H2
InChIKeyZQBBUQJBTZOTER-UHFFFAOYSA-N
MW257.15 g/mol
LogP3.06
Rot. Bonds

About 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one

8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one (PubChem CID 118990041) has the molecular formula C10H9BrOS and a molecular weight of 257.15 g/mol. Its IUPAC name is 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one.

Molecular Properties

Compound Name8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one
PubChem CID118990041
Molecular FormulaC10H9BrOS
Molecular Weight257.15 g/mol
Exact Mass255.96
IUPAC Name8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one
SMILESO=C1CCSc2cc(Br)ccc2C1
InChIInChI=1S/C10H9BrOS/c11-8-2-1-7-5-9(12)3-4-13-10(7)6-8/h1-2,6H,3-5H2
InChIKeyZQBBUQJBTZOTER-UHFFFAOYSA-N
XLogP3.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.15
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one 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

6-bromo-3H-1-benzothiophen-2-one
CID 58074036
8-bromo-4,5-dihydro-3,1-benzoxathiepine
CID 163300935
7-bromo-3,5-dihydro-2H-1-benzoxepin-4-one
CID 82621990
2-bromo-9-fluoro-6H-benzo[b][1]benzothiepin-5-one
CID 70485527
3-bromobicyclo[4.2.0]octa-1(6),2,4-triene
CID 10866980
(NE)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)hydroxylamine
CID 88720010
6-bromo-9-thia-1-azatricyclo[6.4.1.04,13]trideca-4(13),5,7-trien-2-one
CID 172824859
6-bromospiro[1H-indene-3,3'-thietane]-2-one
CID 58221476
3,6-dibromo-9H-fluorene;3,6-dibromofluoren-9-one;methane
CID 161169135
(7-bromo-2-oxo-3,4-dihydronaphthalen-1-ylidene)rhodium
CID 166448024
(R)-N-(6-bromo-2,3-dihydrothiochromen-4-ylidene)-2-methylpropane-2-sulfinamide
CID 71078808
4H-thiochromen-3-one
CID 158138999

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one?
The IUPAC name of 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one (CID 118990041) is 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one.
What is the SMILES notation for 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one?
The canonical SMILES for 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one is O=C1CCSc2cc(Br)ccc2C1.
What is the InChIKey of 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one?
The InChIKey is ZQBBUQJBTZOTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrOS/c11-8-2-1-7-5-9(12)3-4-13-10(7)6-8/h1-2,6H,3-5H2.
What are the key properties of 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one?
8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one has a molecular weight of 257.15 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,5-dihydro-2H-1-benzothiepin-4-one is sourced from PubChem (CID 118990041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).