2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid

C13H15NO2S — CID 22080601

IUPAC2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
SMILESN#CCCSCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2S/c14-7-4-8-17-10-12(13(15)16)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,8-10H2,(H,15,16)
InChIKeyIZCFAIDLVQHGPF-UHFFFAOYSA-N
MW249.34 g/mol
LogP2.58
Rot. Bonds7

About 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid

2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid (PubChem CID 22080601) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
PubChem CID22080601
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid
SMILESN#CCCSCC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H15NO2S/c14-7-4-8-17-10-12(13(15)16)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,8-10H2,(H,15,16)
InChIKeyIZCFAIDLVQHGPF-UHFFFAOYSA-N
XLogP2.58
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
2-benzyl-3-(3-ethoxy-2-ethoxycarbonyl-3-oxopropyl)sulfanylpropanoic acid
CID 22080608
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
2-benzyl-3-iodopropanoic acid
CID 1542
2-(2-cyanoethyl)-6-phenylhexanoic acid
CID 172865631
2-benzyl-2-(methylsulfanylmethyl)propanedioic acid;2-benzyl-3-methylsulfanylpropanoic acid
CID 66777805
4-amino-2-benzylbutanoic acid
CID 16679765
2-benzyl-4-methylpentanoic acid
CID 15416243
2-(benzylsulfanylmethyl)butanoic acid
CID 57071820
2-(2-cyanoethylsulfanylmethyl)benzoic acid
CID 18762382
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
6-oxo-9-phenylnonanenitrile
CID 12034522

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid?
The IUPAC name of 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid (CID 22080601) is 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid is N#CCCSCC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid?
The InChIKey is IZCFAIDLVQHGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c14-7-4-8-17-10-12(13(15)16)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,8-10H2,(H,15,16).
What are the key properties of 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid?
2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid has a molecular weight of 249.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-cyanoethylsulfanyl)propanoic acid is sourced from PubChem (CID 22080601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).