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

C8H11NO2S — CID 10583676

IUPAC2-acetyl-4-ethyl-1,4-thiazin-3-one
SMILESCCN1C=CSC(C(C)=O)C1=O
InChIInChI=1S/C8H11NO2S/c1-3-9-4-5-12-7(6(2)10)8(9)11/h4-5,7H,3H2,1-2H3
InChIKeyUARBOJWTJINIBQ-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.01
Rot. Bonds2

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

2-acetyl-4-ethyl-1,4-thiazin-3-one (PubChem CID 10583676) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 2-acetyl-4-ethyl-1,4-thiazin-3-one.

Molecular Properties

Compound Name2-acetyl-4-ethyl-1,4-thiazin-3-one
PubChem CID10583676
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name2-acetyl-4-ethyl-1,4-thiazin-3-one
SMILESCCN1C=CSC(C(C)=O)C1=O
InChIInChI=1S/C8H11NO2S/c1-3-9-4-5-12-7(6(2)10)8(9)11/h4-5,7H,3H2,1-2H3
InChIKeyUARBOJWTJINIBQ-UHFFFAOYSA-N
XLogP1.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.01
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-ethyl-1,4-thiazin-3-one?
The IUPAC name of 2-acetyl-4-ethyl-1,4-thiazin-3-one (CID 10583676) is 2-acetyl-4-ethyl-1,4-thiazin-3-one.
What is the SMILES notation for 2-acetyl-4-ethyl-1,4-thiazin-3-one?
The canonical SMILES for 2-acetyl-4-ethyl-1,4-thiazin-3-one is CCN1C=CSC(C(C)=O)C1=O.
What is the InChIKey of 2-acetyl-4-ethyl-1,4-thiazin-3-one?
The InChIKey is UARBOJWTJINIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-3-9-4-5-12-7(6(2)10)8(9)11/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-acetyl-4-ethyl-1,4-thiazin-3-one?
2-acetyl-4-ethyl-1,4-thiazin-3-one has a molecular weight of 185.25 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-ethyl-1,4-thiazin-3-one is sourced from PubChem (CID 10583676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).