(3S)-3-hydroxy-3-phenylbutanenitrile

C10H11NO — CID 792926

IUPAC(3S)-3-hydroxy-3-phenylbutanenitrile
SMILESC[C@](O)(CC#N)c1ccccc1
InChIInChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3/t10-/m0/s1
InChIKeyFOVDKSJKIUPIQK-JTQLQIEISA-N
MW161.20 g/mol
LogP1.81
Rot. Bonds2

About (3S)-3-hydroxy-3-phenylbutanenitrile

(3S)-3-hydroxy-3-phenylbutanenitrile (PubChem CID 792926) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-phenylbutanenitrile
PubChem CID792926
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(3S)-3-hydroxy-3-phenylbutanenitrile
SMILESC[C@](O)(CC#N)c1ccccc1
InChIInChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3/t10-/m0/s1
InChIKeyFOVDKSJKIUPIQK-JTQLQIEISA-N
XLogP1.81
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
3-hydroxy-3-pyridin-3-ylbutanenitrile
CID 165356102
(2S,4R)-2,4-diphenylpentane-2,4-diol
CID 139037078
methyl 3-cyano-2-hydroxy-2-phenylpropanoate
CID 131858436
(2R)-2-phenyl-5-trimethylsilylpent-4-yn-2-ol
CID 134964720
1-amino-2-phenylpropan-2-ol;hydrochloride
CID 17039439
2-[(2-hydroxy-2-phenylpropyl)amino]benzonitrile
CID 55068379
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
4,4,4-trifluoro-2-phenylbutan-2-ol
CID 102471164
3-cyano-N-(2-hydroxy-2-phenylpropyl)propane-1-sulfonamide
CID 71911317
3-hydroxy-3-(3-methylthiophen-2-yl)butanenitrile
CID 79118234
cyanomethyl 2-hydroxy-2,2-diphenylacetate
CID 2672911

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-phenylbutanenitrile?
The IUPAC name of (3S)-3-hydroxy-3-phenylbutanenitrile (CID 792926) is (3S)-3-hydroxy-3-phenylbutanenitrile.
What is the SMILES notation for (3S)-3-hydroxy-3-phenylbutanenitrile?
The canonical SMILES for (3S)-3-hydroxy-3-phenylbutanenitrile is C[C@](O)(CC#N)c1ccccc1.
What is the InChIKey of (3S)-3-hydroxy-3-phenylbutanenitrile?
The InChIKey is FOVDKSJKIUPIQK-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11NO/c1-10(12,7-8-11)9-5-3-2-4-6-9/h2-6,12H,7H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-phenylbutanenitrile?
(3S)-3-hydroxy-3-phenylbutanenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-phenylbutanenitrile is sourced from PubChem (CID 792926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).