2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol

C12H15NOS — CID 116994009

IUPAC2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
SMILESCCC(CO)c1ccc2nc(C)sc2c1
InChIInChI=1S/C12H15NOS/c1-3-9(7-14)10-4-5-11-12(6-10)15-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3
InChIKeyBEDSIQJWGGVWGX-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol

2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol (PubChem CID 116994009) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol.

Molecular Properties

Compound Name2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
PubChem CID116994009
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol
SMILESCCC(CO)c1ccc2nc(C)sc2c1
InChIInChI=1S/C12H15NOS/c1-3-9(7-14)10-4-5-11-12(6-10)15-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3
InChIKeyBEDSIQJWGGVWGX-UHFFFAOYSA-N
XLogP3.09
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-heptan-3-yl-2-methyl-1,3-benzothiazole
CID 144683993
N-[6-(1-hydroxypentan-3-yl)-1,3-benzothiazol-2-yl]acetamide
CID 87958052
1-[(2-methyl-1,3-benzothiazol-6-yl)oxy]butan-2-ol
CID 90124996
N-ethyl-2-(2-methyl-1,3-benzothiazol-6-yl)ethanamine
CID 116999819
1-(2-methyl-1,3-benzothiazol-6-yl)propan-2-one
CID 82609939
3-(2-methyl-1,3-benzothiazol-6-yl)propane-1-thiol
CID 116999846
3-(2-methyl-1,3-benzothiazol-6-yl)propan-1-amine
CID 45097023
3-[4-(1-cyclopropylbutan-2-ylamino)-3-[(2-methyl-1,3-benzothiazol-6-yl)amino]phenyl]pentanoic acid
CID 122587097
2-methyl-6-(2-methylpropoxy)-1,3-benzothiazole
CID 58125430
6-butan-2-yl-N-methyl-1,3-benzothiazol-2-amine
CID 89039662
2-methyl-N-(1-phenylbutan-2-yl)-1,3-benzothiazol-6-amine
CID 79008754
1-(1-hydroxy-4-methylpentan-2-yl)-3-(2-methyl-1,3-benzothiazol-6-yl)urea
CID 111113023

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol?
The IUPAC name of 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol (CID 116994009) is 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol.
What is the SMILES notation for 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol?
The canonical SMILES for 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol is CCC(CO)c1ccc2nc(C)sc2c1.
What is the InChIKey of 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol?
The InChIKey is BEDSIQJWGGVWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-3-9(7-14)10-4-5-11-12(6-10)15-8(2)13-11/h4-6,9,14H,3,7H2,1-2H3.
What are the key properties of 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol?
2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol has a molecular weight of 221.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,3-benzothiazol-6-yl)butan-1-ol is sourced from PubChem (CID 116994009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).