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

C12H15NOS — CID 79819076

IUPAC1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H15NOS/c1-3-12(2,14)8-11-13-9-6-4-5-7-10(9)15-11/h4-7,14H,3,8H2,1-2H3
InChIKeyZVDUBNMGGMGOBB-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.00
Rot. Bonds3

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

1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol (PubChem CID 79819076) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
PubChem CID79819076
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol
SMILESCCC(C)(O)Cc1nc2ccccc2s1
InChIInChI=1S/C12H15NOS/c1-3-12(2,14)8-11-13-9-6-4-5-7-10(9)15-11/h4-7,14H,3,8H2,1-2H3
InChIKeyZVDUBNMGGMGOBB-UHFFFAOYSA-N
XLogP3.00
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-2-methyl-3-phenylpropan-2-ol
CID 79818750
1-(1,3-benzothiazol-2-yl)-3-ethoxy-2-methylpropan-2-ol
CID 113493284
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843
2-[2-(bromomethyl)-2-methylbutyl]-1,3-benzothiazole
CID 104632449
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanal
CID 130698450
3-(1,3-benzothiazol-2-yl)-2,2-dimethylpropanenitrile
CID 104632298
(2S)-3-(1,3-benzothiazol-2-yl)-2-methyl-2-phenylpropanoic acid
CID 7129648
3-amino-2-(1,3-benzothiazol-2-ylmethyl)-2-methyl-3-oxopropanoic acid
CID 114899756
2-(1,3-benzothiazol-2-ylmethyl)-2-ethylhexan-1-ol
CID 104632367
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-[2-(bromomethyl)-2,3-dimethylbutyl]-1,3-benzothiazole
CID 104632497

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol (CID 79819076) is 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol is CCC(C)(O)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol?
The InChIKey is ZVDUBNMGGMGOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-12(2,14)8-11-13-9-6-4-5-7-10(9)15-11/h4-7,14H,3,8H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol?
1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol has a molecular weight of 221.33 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-2-methylbutan-2-ol is sourced from PubChem (CID 79819076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).