5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one

C11H10ClNO3S — CID 115097319

IUPAC5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
SMILESO=C1Nc2c(Cl)cccc2S(=O)(=O)C12CCC2
InChIInChI=1S/C11H10ClNO3S/c12-7-3-1-4-8-9(7)13-10(14)11(5-2-6-11)17(8,15)16/h1,3-4H,2,5-6H2,(H,13,14)
InChIKeyVXKPPPZBIQAWBZ-UHFFFAOYSA-N
MW271.72 g/mol
LogP1.99
Rot. Bonds

About 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one

5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one (PubChem CID 115097319) has the molecular formula C11H10ClNO3S and a molecular weight of 271.72 g/mol. Its IUPAC name is 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one.

Molecular Properties

Compound Name5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
PubChem CID115097319
Molecular FormulaC11H10ClNO3S
Molecular Weight271.72 g/mol
Exact Mass271.01
IUPAC Name5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one
SMILESO=C1Nc2c(Cl)cccc2S(=O)(=O)C12CCC2
InChIInChI=1S/C11H10ClNO3S/c12-7-3-1-4-8-9(7)13-10(14)11(5-2-6-11)17(8,15)16/h1,3-4H,2,5-6H2,(H,13,14)
InChIKeyVXKPPPZBIQAWBZ-UHFFFAOYSA-N
XLogP1.99
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.72
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one?
The IUPAC name of 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one (CID 115097319) is 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one.
What is the SMILES notation for 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one?
The canonical SMILES for 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one is O=C1Nc2c(Cl)cccc2S(=O)(=O)C12CCC2.
What is the InChIKey of 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one?
The InChIKey is VXKPPPZBIQAWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO3S/c12-7-3-1-4-8-9(7)13-10(14)11(5-2-6-11)17(8,15)16/h1,3-4H,2,5-6H2,(H,13,14).
What are the key properties of 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one?
5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one has a molecular weight of 271.72 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1,1-dioxospiro[4H-1λ6,4-benzothiazine-2,1'-cyclobutane]-3-one is sourced from PubChem (CID 115097319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).