2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid

C12H13NO2S — CID 135365062

IUPAC2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
SMILESCC(SC(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-9(12(14)15)16-11(7-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,14,15)
InChIKeyXKSNJIODLOAFNC-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.85
Rot. Bonds5

About 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid

2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid (PubChem CID 135365062) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
PubChem CID135365062
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Name2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid
SMILESCC(SC(CC#N)c1ccccc1)C(=O)O
InChIInChI=1S/C12H13NO2S/c1-9(12(14)15)16-11(7-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,14,15)
InChIKeyXKSNJIODLOAFNC-UHFFFAOYSA-N
XLogP2.85
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-oxo-3-phenylhexanenitrile
CID 134857504
N-(1-cyanopropan-2-yl)-2-hydroxy-N-methyl-2-phenylacetamide
CID 103687130
phenyl N-(1-cyanopropan-2-yl)-N-methylcarbamate
CID 63225006
benzhydryl (2R)-3-cyano-2-phenylpropanoate
CID 166439913
3-(cyanomethyl)-2-methyl-4-oxo-4-phenylbutanoic acid
CID 69091511
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(2R)-2-amino-N-(1-cyanopropan-2-yl)-N-methyl-2-phenylacetamide
CID 55174347
N-(1-cyanopropan-2-yl)-2-phenylsulfanylacetamide
CID 78991804
3-(oxetan-3-ylsulfanyl)-3-phenylpropanenitrile
CID 79326841
(2S)-4-methyl-3-oxo-2-phenylpentanenitrile
CID 92981009
diethyl 2-[(1R)-2-cyano-1-phenylethyl]propanedioate
CID 129363153

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid (CID 135365062) is 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid is CC(SC(CC#N)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid?
The InChIKey is XKSNJIODLOAFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-9(12(14)15)16-11(7-8-13)10-5-3-2-4-6-10/h2-6,9,11H,7H2,1H3,(H,14,15).
What are the key properties of 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid?
2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid has a molecular weight of 235.31 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-1-phenylethyl)sulfanylpropanoic acid is sourced from PubChem (CID 135365062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).