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

C13H16ClNOS — CID 10901653

IUPAC(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
SMILESCC(C)[C@@H](O)[C@](C)(Cl)c1nc2ccccc2s1
InChIInChI=1S/C13H16ClNOS/c1-8(2)11(16)13(3,14)12-15-9-6-4-5-7-10(9)17-12/h4-8,11,16H,1-3H3/t11-,13+/m1/s1
InChIKeyKPTXRQIFHBUQSL-YPMHNXCESA-N
MW269.80 g/mol
LogP3.77
Rot. Bonds3

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

(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol (PubChem CID 10901653) has the molecular formula C13H16ClNOS and a molecular weight of 269.80 g/mol. Its IUPAC name is (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
PubChem CID10901653
Molecular FormulaC13H16ClNOS
Molecular Weight269.80 g/mol
Exact Mass269.06
IUPAC Name(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol
SMILESCC(C)[C@@H](O)[C@](C)(Cl)c1nc2ccccc2s1
InChIInChI=1S/C13H16ClNOS/c1-8(2)11(16)13(3,14)12-15-9-6-4-5-7-10(9)17-12/h4-8,11,16H,1-3H3/t11-,13+/m1/s1
InChIKeyKPTXRQIFHBUQSL-YPMHNXCESA-N
XLogP3.77
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.80
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(1,3-benzothiazol-2-yl)propan-2-yl]-1,3-benzothiazole
CID 11781873
3-(1,3-benzothiazol-2-yl)-3-methylbutan-1-amine
CID 116999892
2-(3-chloro-1,1,2,2,3,3-hexafluoropropyl)-1,3-benzothiazole
CID 10881727
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
3-(5-chloro-1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 166067071
(1R)-1-(1,3-benzothiazol-2-ylamino)-2,2,2-trichloroethanol
CID 779271
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
2-(1,3-benzothiazol-2-ylmethyl)-3-methylbutanoic acid
CID 79819156
2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole
CID 167547125
2-(1,3-benzothiazol-2-yl)-2,2-difluoroacetic acid
CID 71758128
(Z)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-hydroxypent-2-enenitrile
CID 135600385
1-(1,3-benzothiazol-2-yl)-4-methylpentan-3-ol
CID 104631696

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol?
The IUPAC name of (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol (CID 10901653) is (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol.
What is the SMILES notation for (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol?
The canonical SMILES for (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol is CC(C)[C@@H](O)[C@](C)(Cl)c1nc2ccccc2s1.
What is the InChIKey of (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol?
The InChIKey is KPTXRQIFHBUQSL-YPMHNXCESA-N. The full InChI is InChI=1S/C13H16ClNOS/c1-8(2)11(16)13(3,14)12-15-9-6-4-5-7-10(9)17-12/h4-8,11,16H,1-3H3/t11-,13+/m1/s1.
What are the key properties of (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol?
(2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol has a molecular weight of 269.80 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1,3-benzothiazol-2-yl)-2-chloro-4-methylpentan-3-ol is sourced from PubChem (CID 10901653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).