(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol

C11H13NOS — CID 95030552

IUPAC(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
SMILESC[C@@H](O)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C11H13NOS/c1-7(8(2)13)11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3/t7-,8-/m1/s1
InChIKeyIPIQXWOAAIBYKG-HTQZYQBOSA-N
MW207.30 g/mol
LogP2.78
Rot. Bonds2

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

(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol (PubChem CID 95030552) has the molecular formula C11H13NOS and a molecular weight of 207.30 g/mol. Its IUPAC name is (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
PubChem CID95030552
Molecular FormulaC11H13NOS
Molecular Weight207.30 g/mol
Exact Mass207.07
IUPAC Name(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
SMILESC[C@@H](O)[C@@H](C)c1nc2ccccc2s1
InChIInChI=1S/C11H13NOS/c1-7(8(2)13)11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3/t7-,8-/m1/s1
InChIKeyIPIQXWOAAIBYKG-HTQZYQBOSA-N
XLogP2.78
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.30
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

fluoromethane;bis(2-propan-2-yl-1,3-benzothiazole)
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methyl 2-(1,3-benzothiazol-2-yl)-2-hydroxyacetate
CID 45077460
dipropan-2-yl 2-(1,3-benzothiazol-2-yl)propanedioate
CID 44721597
CID 173322757
CID 173322757
1,3-benzothiazol-2-yl-(4-methoxyphenyl)methanol
CID 647548
1-[1-(1,3-benzothiazol-2-yl)ethylamino]pentan-2-ol
CID 113261488
N-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpent-1-yn-3-amine
CID 114202107
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol?
The IUPAC name of (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol (CID 95030552) is (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol.
What is the SMILES notation for (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol?
The canonical SMILES for (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol is C[C@@H](O)[C@@H](C)c1nc2ccccc2s1.
What is the InChIKey of (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol?
The InChIKey is IPIQXWOAAIBYKG-HTQZYQBOSA-N. The full InChI is InChI=1S/C11H13NOS/c1-7(8(2)13)11-12-9-5-3-4-6-10(9)14-11/h3-8,13H,1-2H3/t7-,8-/m1/s1.
What are the key properties of (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol?
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol has a molecular weight of 207.30 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol is sourced from PubChem (CID 95030552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).