2-acetyl-4-butyl-1,4-benzothiazin-3-one

C14H17NO2S — CID 11777553

IUPAC2-acetyl-4-butyl-1,4-benzothiazin-3-one
SMILESCCCCN1C(=O)C(C(C)=O)Sc2ccccc21
InChIInChI=1S/C14H17NO2S/c1-3-4-9-15-11-7-5-6-8-12(11)18-13(10(2)16)14(15)17/h5-8,13H,3-4,9H2,1-2H3
InChIKeyJVCCIGQPLUVTQK-UHFFFAOYSA-N
MW263.36 g/mol
LogP2.88
Rot. Bonds4

About 2-acetyl-4-butyl-1,4-benzothiazin-3-one

2-acetyl-4-butyl-1,4-benzothiazin-3-one (PubChem CID 11777553) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 2-acetyl-4-butyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-acetyl-4-butyl-1,4-benzothiazin-3-one
PubChem CID11777553
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name2-acetyl-4-butyl-1,4-benzothiazin-3-one
SMILESCCCCN1C(=O)C(C(C)=O)Sc2ccccc21
InChIInChI=1S/C14H17NO2S/c1-3-4-9-15-11-7-5-6-8-12(11)18-13(10(2)16)14(15)17/h5-8,13H,3-4,9H2,1-2H3
InChIKeyJVCCIGQPLUVTQK-UHFFFAOYSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 52.88
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-butyl-1,4-benzothiazin-3-one?
The IUPAC name of 2-acetyl-4-butyl-1,4-benzothiazin-3-one (CID 11777553) is 2-acetyl-4-butyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-acetyl-4-butyl-1,4-benzothiazin-3-one?
The canonical SMILES for 2-acetyl-4-butyl-1,4-benzothiazin-3-one is CCCCN1C(=O)C(C(C)=O)Sc2ccccc21.
What is the InChIKey of 2-acetyl-4-butyl-1,4-benzothiazin-3-one?
The InChIKey is JVCCIGQPLUVTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-3-4-9-15-11-7-5-6-8-12(11)18-13(10(2)16)14(15)17/h5-8,13H,3-4,9H2,1-2H3.
What are the key properties of 2-acetyl-4-butyl-1,4-benzothiazin-3-one?
2-acetyl-4-butyl-1,4-benzothiazin-3-one has a molecular weight of 263.36 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-butyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 11777553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).