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

C13H11NO3S — CID 14269314

IUPAC5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one
SMILESCC(=O)c1c(C)oc(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C13H11NO3S/c1-8(15)11-9(2)17-13(16)14(12(11)18)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyXHXHZUYHWNJLIP-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.67
Rot. Bonds2

About 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one

5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one (PubChem CID 14269314) has the molecular formula C13H11NO3S and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one.

Molecular Properties

Compound Name5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one
PubChem CID14269314
Molecular FormulaC13H11NO3S
Molecular Weight261.30 g/mol
Exact Mass261.05
IUPAC Name5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one
SMILESCC(=O)c1c(C)oc(=O)n(-c2ccccc2)c1=S
InChIInChI=1S/C13H11NO3S/c1-8(15)11-9(2)17-13(16)14(12(11)18)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKeyXHXHZUYHWNJLIP-UHFFFAOYSA-N
XLogP2.67
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.67
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 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one?
The IUPAC name of 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one (CID 14269314) is 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one.
What is the SMILES notation for 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one?
The canonical SMILES for 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one is CC(=O)c1c(C)oc(=O)n(-c2ccccc2)c1=S.
What is the InChIKey of 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one?
The InChIKey is XHXHZUYHWNJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3S/c1-8(15)11-9(2)17-13(16)14(12(11)18)10-6-4-3-5-7-10/h3-7H,1-2H3.
What are the key properties of 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one?
5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one has a molecular weight of 261.30 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-6-methyl-3-phenyl-4-sulfanylidene-1,3-oxazin-2-one is sourced from PubChem (CID 14269314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).