(3S)-2,3-dihydroxy-4-phenylbutanenitrile

C10H11NO2 — CID 130918257

IUPAC(3S)-2,3-dihydroxy-4-phenylbutanenitrile
SMILESN#CC(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C10H11NO2/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6H2/t9-,10?/m0/s1
InChIKeyKBZUOWVSLIFITP-RGURZIINSA-N
MW177.20 g/mol
LogP0.47
Rot. Bonds3

About (3S)-2,3-dihydroxy-4-phenylbutanenitrile

(3S)-2,3-dihydroxy-4-phenylbutanenitrile (PubChem CID 130918257) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is (3S)-2,3-dihydroxy-4-phenylbutanenitrile.

Molecular Properties

Compound Name(3S)-2,3-dihydroxy-4-phenylbutanenitrile
PubChem CID130918257
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name(3S)-2,3-dihydroxy-4-phenylbutanenitrile
SMILESN#CC(O)[C@@H](O)Cc1ccccc1
InChIInChI=1S/C10H11NO2/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6H2/t9-,10?/m0/s1
InChIKeyKBZUOWVSLIFITP-RGURZIINSA-N
XLogP0.47
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylpent-4-yne-2,3-diol
CID 54350652
(2R,3S)-2-hydroxy-4-phenyl-3-phenylmethoxybutanenitrile
CID 100997655
1,1-difluoro-3-phenylpropan-2-ol
CID 15085378
benzyl N-[(1S,2R)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11077778
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
tert-butyl N-[(1S)-1-cyano-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 90203735
(3S,4R)-5-phenylpentane-1,3,4-triol
CID 118708003
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
3-methyl-1-phenylpentane-2,4-diol
CID 59748553
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]phenol
CID 171261356
2-benzyl-3-oxobutanenitrile;hydrate
CID 22323303

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dihydroxy-4-phenylbutanenitrile?
The IUPAC name of (3S)-2,3-dihydroxy-4-phenylbutanenitrile (CID 130918257) is (3S)-2,3-dihydroxy-4-phenylbutanenitrile.
What is the SMILES notation for (3S)-2,3-dihydroxy-4-phenylbutanenitrile?
The canonical SMILES for (3S)-2,3-dihydroxy-4-phenylbutanenitrile is N#CC(O)[C@@H](O)Cc1ccccc1.
What is the InChIKey of (3S)-2,3-dihydroxy-4-phenylbutanenitrile?
The InChIKey is KBZUOWVSLIFITP-RGURZIINSA-N. The full InChI is InChI=1S/C10H11NO2/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9-10,12-13H,6H2/t9-,10?/m0/s1.
What are the key properties of (3S)-2,3-dihydroxy-4-phenylbutanenitrile?
(3S)-2,3-dihydroxy-4-phenylbutanenitrile has a molecular weight of 177.20 g/mol, XLogP of 0.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dihydroxy-4-phenylbutanenitrile is sourced from PubChem (CID 130918257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).