3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

C12H14FNOS — CID 166067066

IUPAC3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H14FNOS/c1-7(15)12(2,3)11-14-9-5-4-8(13)6-10(9)16-11/h4-7,15H,1-3H3
InChIKeyUXVVJQBQPABTJW-UHFFFAOYSA-N
MW239.31 g/mol
LogP3.09
Rot. Bonds2

About 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol

3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (PubChem CID 166067066) has the molecular formula C12H14FNOS and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
PubChem CID166067066
Molecular FormulaC12H14FNOS
Molecular Weight239.31 g/mol
Exact Mass239.08
IUPAC Name3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
SMILESCC(O)C(C)(C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C12H14FNOS/c1-7(15)12(2,3)11-14-9-5-4-8(13)6-10(9)16-11/h4-7,15H,1-3H3
InChIKeyUXVVJQBQPABTJW-UHFFFAOYSA-N
XLogP3.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The IUPAC name of 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol (CID 166067066) is 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol.
What is the SMILES notation for 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The canonical SMILES for 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is CC(O)C(C)(C)c1nc2ccc(F)cc2s1.
What is the InChIKey of 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
The InChIKey is UXVVJQBQPABTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNOS/c1-7(15)12(2,3)11-14-9-5-4-8(13)6-10(9)16-11/h4-7,15H,1-3H3.
What are the key properties of 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol?
3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol has a molecular weight of 239.31 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 166067066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).