2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one

C13H15NO2S — CID 138578978

IUPAC2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)C(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11(15)8-14-12(16)9-6-4-5-7-10(9)17-14/h4-7H,8H2,1-3H3
InChIKeyLLWZTKDWUJNSSP-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.68
Rot. Bonds2

About 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one

2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one (PubChem CID 138578978) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
PubChem CID138578978
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one
SMILESCC(C)(C)C(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C13H15NO2S/c1-13(2,3)11(15)8-14-12(16)9-6-4-5-7-10(9)17-14/h4-7H,8H2,1-3H3
InChIKeyLLWZTKDWUJNSSP-UHFFFAOYSA-N
XLogP2.68
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one (CID 138578978) is 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one is CC(C)(C)C(=O)Cn1sc2ccccc2c1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one?
The InChIKey is LLWZTKDWUJNSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-13(2,3)11(15)8-14-12(16)9-6-4-5-7-10(9)17-14/h4-7H,8H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one?
2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one has a molecular weight of 249.34 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 138578978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).