6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one

C12H13NO2S — CID 82097058

IUPAC6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(C)C(=O)C(C)S2
InChIInChI=1S/C12H13NO2S/c1-7(14)9-4-5-11-10(6-9)13(3)12(15)8(2)16-11/h4-6,8H,1-3H3
InChIKeyXGWYOOJXLMHWAU-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.35
Rot. Bonds1

About 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one

6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one (PubChem CID 82097058) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
PubChem CID82097058
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one
SMILESCC(=O)c1ccc2c(c1)N(C)C(=O)C(C)S2
InChIInChI=1S/C12H13NO2S/c1-7(14)9-4-5-11-10(6-9)13(3)12(15)8(2)16-11/h4-6,8H,1-3H3
InChIKeyXGWYOOJXLMHWAU-UHFFFAOYSA-N
XLogP2.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one (CID 82097058) is 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one is CC(=O)c1ccc2c(c1)N(C)C(=O)C(C)S2.
What is the InChIKey of 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is XGWYOOJXLMHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-7(14)9-4-5-11-10(6-9)13(3)12(15)8(2)16-11/h4-6,8H,1-3H3.
What are the key properties of 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one?
6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 235.31 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2,4-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 82097058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).