2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one

C11H13NO2S — CID 104549044

IUPAC2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
SMILESCCC(CO)n1sc2ccccc2c1=O
InChIInChI=1S/C11H13NO2S/c1-2-8(7-13)12-11(14)9-5-3-4-6-10(9)15-12/h3-6,8,13H,2,7H2,1H3
InChIKeyZGRGZMQWYAHETG-UHFFFAOYSA-N
MW223.30 g/mol
LogP2.01
Rot. Bonds3

About 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one

2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one (PubChem CID 104549044) has the molecular formula C11H13NO2S and a molecular weight of 223.30 g/mol. Its IUPAC name is 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
PubChem CID104549044
Molecular FormulaC11H13NO2S
Molecular Weight223.30 g/mol
Exact Mass223.07
IUPAC Name2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one
SMILESCCC(CO)n1sc2ccccc2c1=O
InChIInChI=1S/C11H13NO2S/c1-2-8(7-13)12-11(14)9-5-3-4-6-10(9)15-12/h3-6,8,13H,2,7H2,1H3
InChIKeyZGRGZMQWYAHETG-UHFFFAOYSA-N
XLogP2.01
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one?
The IUPAC name of 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one (CID 104549044) is 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one?
The canonical SMILES for 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one is CCC(CO)n1sc2ccccc2c1=O.
What is the InChIKey of 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one?
The InChIKey is ZGRGZMQWYAHETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-2-8(7-13)12-11(14)9-5-3-4-6-10(9)15-12/h3-6,8,13H,2,7H2,1H3.
What are the key properties of 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one?
2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one has a molecular weight of 223.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutan-2-yl)-1,2-benzothiazol-3-one is sourced from PubChem (CID 104549044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).