6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

C8H6ClNO3S — CID 22164056

IUPAC6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C8H6ClNO3S/c9-5-1-2-7-6(3-5)10-8(11)4-14(7,12)13/h1-3H,4H2,(H,10,11)
InChIKeyNNZKZKIRGUGJIH-UHFFFAOYSA-N
MW231.66 g/mol
LogP1.07
Rot. Bonds

About 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one

6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (PubChem CID 22164056) has the molecular formula C8H6ClNO3S and a molecular weight of 231.66 g/mol. Its IUPAC name is 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
PubChem CID22164056
Molecular FormulaC8H6ClNO3S
Molecular Weight231.66 g/mol
Exact Mass230.98
IUPAC Name6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one
SMILESO=C1CS(=O)(=O)c2ccc(Cl)cc2N1
InChIInChI=1S/C8H6ClNO3S/c9-5-1-2-7-6(3-5)10-8(11)4-14(7,12)13/h1-3H,4H2,(H,10,11)
InChIKeyNNZKZKIRGUGJIH-UHFFFAOYSA-N
XLogP1.07
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The IUPAC name of 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one (CID 22164056) is 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one.
What is the SMILES notation for 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The canonical SMILES for 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is O=C1CS(=O)(=O)c2ccc(Cl)cc2N1.
What is the InChIKey of 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
The InChIKey is NNZKZKIRGUGJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO3S/c9-5-1-2-7-6(3-5)10-8(11)4-14(7,12)13/h1-3H,4H2,(H,10,11).
What are the key properties of 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one?
6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one has a molecular weight of 231.66 g/mol, XLogP of 1.07, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1,1-dioxo-4H-1λ6,4-benzothiazin-3-one is sourced from PubChem (CID 22164056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).