8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one

C11H12BrNO3S — CID 115098522

IUPAC8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1(C)CS(=O)(=O)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H12BrNO3S/c1-11(2)6-17(15,16)9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyZHWQMLDLMIZXSZ-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.20
Rot. Bonds

About 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one

8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one (PubChem CID 115098522) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
PubChem CID115098522
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
SMILESCC1(C)CS(=O)(=O)c2cc(Br)ccc2NC1=O
InChIInChI=1S/C11H12BrNO3S/c1-11(2)6-17(15,16)9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14)
InChIKeyZHWQMLDLMIZXSZ-UHFFFAOYSA-N
XLogP2.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one with MolForge

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Related Compounds

8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459
7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one
CID 115095203
8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
7-bromo-4'-methylspiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79296030
7-bromo-3-propyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 56693230
7-bromo-2-[2-(methylamino)ethyl]-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84646372
8-bromo-4,4-dimethyl-3,5-dihydro-2H-1λ6,2-benzothiazepine 1,1-dioxide
CID 135135600
CID 15359798
CID 15359798
5'-bromospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 1262495

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one (CID 115098522) is 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one is CC1(C)CS(=O)(=O)c2cc(Br)ccc2NC1=O.
What is the InChIKey of 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one?
The InChIKey is ZHWQMLDLMIZXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c1-11(2)6-17(15,16)9-5-7(12)3-4-8(9)13-10(11)14/h3-5H,6H2,1-2H3,(H,13,14).
What are the key properties of 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one?
8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one has a molecular weight of 318.19 g/mol, XLogP of 2.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 115098522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).