2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile

C11H10N2OS — CID 81434751

IUPAC2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile
SMILESCCC(C#N)n1sc2ccccc2c1=O
InChIInChI=1S/C11H10N2OS/c1-2-8(7-12)13-11(14)9-5-3-4-6-10(9)15-13/h3-6,8H,2H2,1H3
InChIKeyXLIZFHCQLUROEK-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.54
Rot. Bonds2

About 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile

2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile (PubChem CID 81434751) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile.

Molecular Properties

Compound Name2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile
PubChem CID81434751
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile
SMILESCCC(C#N)n1sc2ccccc2c1=O
InChIInChI=1S/C11H10N2OS/c1-2-8(7-12)13-11(14)9-5-3-4-6-10(9)15-13/h3-6,8H,2H2,1H3
InChIKeyXLIZFHCQLUROEK-UHFFFAOYSA-N
XLogP2.54
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile?
The IUPAC name of 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile (CID 81434751) is 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile.
What is the SMILES notation for 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile?
The canonical SMILES for 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile is CCC(C#N)n1sc2ccccc2c1=O.
What is the InChIKey of 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile?
The InChIKey is XLIZFHCQLUROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c1-2-8(7-12)13-11(14)9-5-3-4-6-10(9)15-13/h3-6,8H,2H2,1H3.
What are the key properties of 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile?
2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile has a molecular weight of 218.28 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-1,2-benzothiazol-2-yl)butanenitrile is sourced from PubChem (CID 81434751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).