8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one

C11H10BrNO3S — CID 115098995

IUPAC8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2ccc(Br)cc2S(=O)(=O)CC12CC2
InChIInChI=1S/C11H10BrNO3S/c12-7-1-2-8-9(5-7)17(15,16)6-11(3-4-11)10(14)13-8/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyWGWHZNHDCMJFLN-UHFFFAOYSA-N
MW316.18 g/mol
LogP1.96
Rot. Bonds

About 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one

8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one (PubChem CID 115098995) has the molecular formula C11H10BrNO3S and a molecular weight of 316.18 g/mol. Its IUPAC name is 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one.

Molecular Properties

Compound Name8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
PubChem CID115098995
Molecular FormulaC11H10BrNO3S
Molecular Weight316.18 g/mol
Exact Mass314.96
IUPAC Name8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
SMILESO=C1Nc2ccc(Br)cc2S(=O)(=O)CC12CC2
InChIInChI=1S/C11H10BrNO3S/c12-7-1-2-8-9(5-7)17(15,16)6-11(3-4-11)10(14)13-8/h1-2,5H,3-4,6H2,(H,13,14)
InChIKeyWGWHZNHDCMJFLN-UHFFFAOYSA-N
XLogP1.96
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one with MolForge

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Related Compounds

8-bromo-3,3-dimethyl-1,1-dioxo-2,5-dihydro-1λ6,5-benzothiazepin-4-one
CID 115098522
8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099346
7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099344
5'-bromospiro[1,3-dithiolane-2,3'-1H-indole]-2'-one
CID 1262495
5-bromospiro[1H-indole-3,1'-cyclobutane]-2-one;ethane
CID 145209276
7-bromo-3,3-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-2-one
CID 115095203
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
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
7-bromo-N-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-imine;hydrate
CID 135845295
7-bromo-3,3-dimethyl-2,5-dihydro-1,5-benzothiazepin-4-one
CID 115098459

Frequently Asked Questions

What is the IUPAC name of 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The IUPAC name of 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one (CID 115098995) is 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one.
What is the SMILES notation for 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The canonical SMILES for 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one is O=C1Nc2ccc(Br)cc2S(=O)(=O)CC12CC2.
What is the InChIKey of 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one?
The InChIKey is WGWHZNHDCMJFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3S/c12-7-1-2-8-9(5-7)17(15,16)6-11(3-4-11)10(14)13-8/h1-2,5H,3-4,6H2,(H,13,14).
What are the key properties of 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one?
8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one has a molecular weight of 316.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one is sourced from PubChem (CID 115098995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).