1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol

C13H17NOS — CID 104631696

IUPAC1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS/c1-9(2)11(15)7-8-13-14-10-5-3-4-6-12(10)16-13/h3-6,9,11,15H,7-8H2,1-2H3
InChIKeyQDCQCEOSWMYNSZ-UHFFFAOYSA-N
MW235.35 g/mol
LogP3.25
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol

1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol (PubChem CID 104631696) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
PubChem CID104631696
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1nc2ccccc2s1
InChIInChI=1S/C13H17NOS/c1-9(2)11(15)7-8-13-14-10-5-3-4-6-12(10)16-13/h3-6,9,11,15H,7-8H2,1-2H3
InChIKeyQDCQCEOSWMYNSZ-UHFFFAOYSA-N
XLogP3.25
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
4-(1,3-benzothiazol-2-yl)-2-methylbutanoic acid
CID 69373746
2-(4-bromo-3-methylbutyl)-1,3-benzothiazole
CID 79818549
6-(1,3-benzothiazol-2-yl)-2-methylhexan-3-amine
CID 79818307
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
2-[6-(1,3-benzothiazol-2-yl)hexyl]-1,3-benzothiazole
CID 139075943
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
3-(1,3-benzothiazol-2-yl)-1-phenylpropane-1,2-diol
CID 103459476
1-(1,3-benzothiazol-2-ylmethoxy)propan-2-ol
CID 45077749
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
CID 113246457
1-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-methylbutane-1,2-diamine
CID 83961929
5-(1,3-benzothiazol-2-yl)-N-ethylpentan-2-amine
CID 79818955

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol (CID 104631696) is 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol is CC(C)C(O)CCc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol?
The InChIKey is QDCQCEOSWMYNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NOS/c1-9(2)11(15)7-8-13-14-10-5-3-4-6-12(10)16-13/h3-6,9,11,15H,7-8H2,1-2H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol?
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol has a molecular weight of 235.35 g/mol, XLogP of 3.25, 4 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)-4-methylpentan-3-ol is sourced from PubChem (CID 104631696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).