9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one

C11H12BrNOS — CID 115098260

IUPAC9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCC1(C)CSc2c(Br)cccc2NC1=O
InChIInChI=1S/C11H12BrNOS/c1-11(2)6-15-9-7(12)4-3-5-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLJVVTFMNPALSPI-UHFFFAOYSA-N
MW286.19 g/mol
LogP3.52
Rot. Bonds

About 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one

9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one (PubChem CID 115098260) has the molecular formula C11H12BrNOS and a molecular weight of 286.19 g/mol. Its IUPAC name is 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
PubChem CID115098260
Molecular FormulaC11H12BrNOS
Molecular Weight286.19 g/mol
Exact Mass284.98
IUPAC Name9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
SMILESCC1(C)CSc2c(Br)cccc2NC1=O
InChIInChI=1S/C11H12BrNOS/c1-11(2)6-15-9-7(12)4-3-5-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyLJVVTFMNPALSPI-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.19
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-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

7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459
5-bromo-4-methylspiro[1H-quinoxaline-3,1'-cyclopropane]-2-one
CID 115096887
6-fluoro-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098386
8-bromo-3-methyl-3,4-dihydro-1,4-benzothiazin-2-one
CID 115094992
9-methoxyspiro[2,5-dihydro-1,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099479
4-bromo-3,3-difluoro-1H-indol-2-one
CID 66815517
methyl 3,3-dimethyl-4-oxo-2,5-dihydro-1,5-benzothiazepine-8-carboxylate
CID 115098815
8-bromo-2-methyl-3,4-dihydro-2H-1,4-benzothiazine
CID 71742733
8-bromo-3-methyl-3,4-dihydro-1H-quinoxalin-2-one
CID 71295703
4-bromo-10H-phenothiazine
CID 141446923
5-bromo-4-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 83844763
5-bromo-4-ethylspiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097278

Frequently Asked Questions

What is the IUPAC name of 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The IUPAC name of 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one (CID 115098260) is 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one.
What is the SMILES notation for 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The canonical SMILES for 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one is CC1(C)CSc2c(Br)cccc2NC1=O.
What is the InChIKey of 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
The InChIKey is LJVVTFMNPALSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNOS/c1-11(2)6-15-9-7(12)4-3-5-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one?
9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one has a molecular weight of 286.19 g/mol, XLogP of 3.52, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one is sourced from PubChem (CID 115098260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).