2-acetyl-4-methyl-1,4-thiazin-3-one

C7H9NO2S — CID 10749696

IUPAC2-acetyl-4-methyl-1,4-thiazin-3-one
SMILESCC(=O)C1SC=CN(C)C1=O
InChIInChI=1S/C7H9NO2S/c1-5(9)6-7(10)8(2)3-4-11-6/h3-4,6H,1-2H3
InChIKeyJXAZRYOLCGUCPC-UHFFFAOYSA-N
MW171.22 g/mol
LogP0.62
Rot. Bonds1

About 2-acetyl-4-methyl-1,4-thiazin-3-one

2-acetyl-4-methyl-1,4-thiazin-3-one (PubChem CID 10749696) has the molecular formula C7H9NO2S and a molecular weight of 171.22 g/mol. Its IUPAC name is 2-acetyl-4-methyl-1,4-thiazin-3-one.

Molecular Properties

Compound Name2-acetyl-4-methyl-1,4-thiazin-3-one
PubChem CID10749696
Molecular FormulaC7H9NO2S
Molecular Weight171.22 g/mol
Exact Mass171.04
IUPAC Name2-acetyl-4-methyl-1,4-thiazin-3-one
SMILESCC(=O)C1SC=CN(C)C1=O
InChIInChI=1S/C7H9NO2S/c1-5(9)6-7(10)8(2)3-4-11-6/h3-4,6H,1-2H3
InChIKeyJXAZRYOLCGUCPC-UHFFFAOYSA-N
XLogP0.62
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.22
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methyl-1,4-thiazin-3-one?
The IUPAC name of 2-acetyl-4-methyl-1,4-thiazin-3-one (CID 10749696) is 2-acetyl-4-methyl-1,4-thiazin-3-one.
What is the SMILES notation for 2-acetyl-4-methyl-1,4-thiazin-3-one?
The canonical SMILES for 2-acetyl-4-methyl-1,4-thiazin-3-one is CC(=O)C1SC=CN(C)C1=O.
What is the InChIKey of 2-acetyl-4-methyl-1,4-thiazin-3-one?
The InChIKey is JXAZRYOLCGUCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2S/c1-5(9)6-7(10)8(2)3-4-11-6/h3-4,6H,1-2H3.
What are the key properties of 2-acetyl-4-methyl-1,4-thiazin-3-one?
2-acetyl-4-methyl-1,4-thiazin-3-one has a molecular weight of 171.22 g/mol, XLogP of 0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methyl-1,4-thiazin-3-one is sourced from PubChem (CID 10749696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).