4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one

C11H13NO3S — CID 13059144

IUPAC4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one
SMILESCC(=O)CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H13NO3S/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)16(12,14)15/h2-5H,6-8H2,1H3
InChIKeyGSKNPHVBDCBOOD-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.17
Rot. Bonds3

About 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one

4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one (PubChem CID 13059144) has the molecular formula C11H13NO3S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one
PubChem CID13059144
Molecular FormulaC11H13NO3S
Molecular Weight239.30 g/mol
Exact Mass239.06
IUPAC Name4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one
SMILESCC(=O)CCN1Cc2ccccc2S1(=O)=O
InChIInChI=1S/C11H13NO3S/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)16(12,14)15/h2-5H,6-8H2,1H3
InChIKeyGSKNPHVBDCBOOD-UHFFFAOYSA-N
XLogP1.17
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one?
The IUPAC name of 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one (CID 13059144) is 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one.
What is the SMILES notation for 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one?
The canonical SMILES for 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one is CC(=O)CCN1Cc2ccccc2S1(=O)=O.
What is the InChIKey of 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one?
The InChIKey is GSKNPHVBDCBOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3S/c1-9(13)6-7-12-8-10-4-2-3-5-11(10)16(12,14)15/h2-5H,6-8H2,1H3.
What are the key properties of 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one?
4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one has a molecular weight of 239.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-dioxo-3H-1,2-benzothiazol-2-yl)butan-2-one is sourced from PubChem (CID 13059144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).