3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one

C7H7NO3S — CID 13330916

IUPAC3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one
SMILESCC(=O)n1c(=O)cc(C)oc1=S
InChIInChI=1S/C7H7NO3S/c1-4-3-6(10)8(5(2)9)7(12)11-4/h3H,1-2H3
InChIKeyYJDLYHJEZTTWLD-UHFFFAOYSA-N
MW185.20 g/mol
LogP1.14
Rot. Bonds

About 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one

3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one (PubChem CID 13330916) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one
PubChem CID13330916
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one
SMILESCC(=O)n1c(=O)cc(C)oc1=S
InChIInChI=1S/C7H7NO3S/c1-4-3-6(10)8(5(2)9)7(12)11-4/h3H,1-2H3
InChIKeyYJDLYHJEZTTWLD-UHFFFAOYSA-N
XLogP1.14
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one?
The IUPAC name of 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one (CID 13330916) is 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one.
What is the SMILES notation for 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one?
The canonical SMILES for 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one is CC(=O)n1c(=O)cc(C)oc1=S.
What is the InChIKey of 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one?
The InChIKey is YJDLYHJEZTTWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-4-3-6(10)8(5(2)9)7(12)11-4/h3H,1-2H3.
What are the key properties of 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one?
3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one has a molecular weight of 185.20 g/mol, XLogP of 1.14, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-methyl-2-sulfanylidene-1,3-oxazin-4-one is sourced from PubChem (CID 13330916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).