2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

C12H15NO3S — CID 23612074

IUPAC2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCCCN1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-3-8-13-9-11(14)10-6-4-5-7-12(10)17(13,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeySVGDGRBYMKXVBA-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.67
Rot. Bonds3

About 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one

2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (PubChem CID 23612074) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.

Molecular Properties

Compound Name2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
PubChem CID23612074
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
SMILESCCCCN1CC(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C12H15NO3S/c1-2-3-8-13-9-11(14)10-6-4-5-7-12(10)17(13,15)16/h4-7H,2-3,8-9H2,1H3
InChIKeySVGDGRBYMKXVBA-UHFFFAOYSA-N
XLogP1.67
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloropropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;ethene
CID 19074389
2-[3-[benzyl(butyl)amino]propyl]-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one;hydrochloride
CID 19074392
2-(3-morpholin-4-ylpropyl)-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one
CID 19074376
2-(3-methoxypropyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 141144298
2-(6-bromohexyl)-3H-1,2-benzothiazole 1,1-dioxide
CID 139725511
(2-butyl-1,1-dioxo-1λ6,2-benzothiazin-4-yl) benzoate
CID 23612078
2-butanoyl-1,1-dioxo-1,2-benzothiazol-3-one
CID 66664926
N-butyl-N-ethyl-3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600681
1-methyl-2H-indol-3-one
CID 10125067
2-(1-butylpiperidin-4-yl)-3H-isoindol-1-one
CID 57273753
CID 119077437
CID 119077437
1-ethyl-2H-indol-3-one
CID 22323565

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The IUPAC name of 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one (CID 23612074) is 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one.
What is the SMILES notation for 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The canonical SMILES for 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is CCCCN1CC(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
The InChIKey is SVGDGRBYMKXVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-2-3-8-13-9-11(14)10-6-4-5-7-12(10)17(13,15)16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one?
2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one has a molecular weight of 253.32 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,1-dioxo-3H-1λ6,2-benzothiazin-4-one is sourced from PubChem (CID 23612074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).