7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one

C12H12ClNO3S — CID 115099346

IUPAC7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2S(=O)(=O)CC12CCC2
InChIInChI=1S/C12H12ClNO3S/c13-8-2-3-10-9(6-8)14-11(15)12(4-1-5-12)7-18(10,16)17/h2-3,6H,1,4-5,7H2,(H,14,15)
InChIKeyGFZIGYMAHPOYAO-UHFFFAOYSA-N
MW285.75 g/mol
LogP2.24
Rot. Bonds

About 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one

7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one (PubChem CID 115099346) has the molecular formula C12H12ClNO3S and a molecular weight of 285.75 g/mol. Its IUPAC name is 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one.

Molecular Properties

Compound Name7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
PubChem CID115099346
Molecular FormulaC12H12ClNO3S
Molecular Weight285.75 g/mol
Exact Mass285.02
IUPAC Name7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
SMILESO=C1Nc2cc(Cl)ccc2S(=O)(=O)CC12CCC2
InChIInChI=1S/C12H12ClNO3S/c13-8-2-3-10-9(6-8)14-11(15)12(4-1-5-12)7-18(10,16)17/h2-3,6H,1,4-5,7H2,(H,14,15)
InChIKeyGFZIGYMAHPOYAO-UHFFFAOYSA-N
XLogP2.24
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one with MolForge

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Related Compounds

7-methyl-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one
CID 115099344
8-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099638
8-bromo-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopropane]-4-one
CID 115098995
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-4-one
CID 115444956
6-chloro-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84637977
6-fluoro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclopentane]-4-one
CID 115099527
7-chlorospiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452160
7-chlorospiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 79295398
8-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclohexane]-4-one
CID 115099852
7-chlorospiro[2,5-dihydro-1,5-benzoxazepine-3,1'-cyclopropane]-4-one
CID 115099122
7-chloro-5-methylspiro[1,4-dihydro-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115099890
7-chloro-4-propan-2-ylspiro[1H-quinoxaline-3,1'-cyclobutane]-2-one
CID 115097456

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The IUPAC name of 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one (CID 115099346) is 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one.
What is the SMILES notation for 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The canonical SMILES for 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one is O=C1Nc2cc(Cl)ccc2S(=O)(=O)CC12CCC2.
What is the InChIKey of 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
The InChIKey is GFZIGYMAHPOYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3S/c13-8-2-3-10-9(6-8)14-11(15)12(4-1-5-12)7-18(10,16)17/h2-3,6H,1,4-5,7H2,(H,14,15).
What are the key properties of 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one?
7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one has a molecular weight of 285.75 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxospiro[2,5-dihydro-1λ6,5-benzothiazepine-3,1'-cyclobutane]-4-one is sourced from PubChem (CID 115099346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).