8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

C9H8ClNO3S — CID 105357096

IUPAC8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C9H8ClNO3S/c10-6-1-2-7-8(5-6)15(13,14)4-3-9(12)11-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyXZQMAKYFXSVRQW-UHFFFAOYSA-N
MW245.69 g/mol
LogP1.46
Rot. Bonds

About 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one

8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (PubChem CID 105357096) has the molecular formula C9H8ClNO3S and a molecular weight of 245.69 g/mol. Its IUPAC name is 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.

Molecular Properties

Compound Name8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
PubChem CID105357096
Molecular FormulaC9H8ClNO3S
Molecular Weight245.69 g/mol
Exact Mass244.99
IUPAC Name8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one
SMILESO=C1CCS(=O)(=O)c2cc(Cl)ccc2N1
InChIInChI=1S/C9H8ClNO3S/c10-6-1-2-7-8(5-6)15(13,14)4-3-9(12)11-7/h1-2,5H,3-4H2,(H,11,12)
InChIKeyXZQMAKYFXSVRQW-UHFFFAOYSA-N
XLogP1.46
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one;hydrochloride
CID 174157323
1,1,4-trioxo-3,5-dihydro-2H-1λ6,5-benzothiazepine-7-carboxylic acid
CID 83825577
6-chloro-3,4-dihydro-1H-quinolin-2-one
CID 11240825
6-chloro-1,1-dioxo-2,3-dihydrothiochromen-4-one
CID 2739106
7-chloro-2,2-dimethyl-3,4-dihydro-1λ6,4-benzothiazine 1,1-dioxide
CID 84632106
6-chloro-2,2-dimethyl-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
CID 84637977
1,1,3-trioxo-4H-1λ6,4-benzothiazine-7-carboxylic acid
CID 83824898
6,7-dichloro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 105357315
7-chloro-3-ethyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 23274161
7-chloro-3-methyl-1,1-dioxo-4H-1λ6,4-benzothiazine-2-carbonitrile
CID 10220680
7-[amino-(4-chlorophenyl)methyl]-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 43342872
6-[(2-bromo-4-chlorophenyl)-chloromethyl]-3,4-dihydro-1H-quinolin-2-one
CID 107991468

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The IUPAC name of 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one (CID 105357096) is 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one.
What is the SMILES notation for 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The canonical SMILES for 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is O=C1CCS(=O)(=O)c2cc(Cl)ccc2N1.
What is the InChIKey of 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
The InChIKey is XZQMAKYFXSVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO3S/c10-6-1-2-7-8(5-6)15(13,14)4-3-9(12)11-7/h1-2,5H,3-4H2,(H,11,12).
What are the key properties of 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one?
8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one has a molecular weight of 245.69 g/mol, XLogP of 1.46, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,1-dioxo-3,5-dihydro-2H-1λ6,5-benzothiazepin-4-one is sourced from PubChem (CID 105357096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).