2-[(2-cyanophenyl)methylsulfanyl]propanoic acid

C11H11NO2S — CID 24691574

IUPAC2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-8(11(13)14)15-7-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3,(H,13,14)
InChIKeyDCKHBCQUJVAYEC-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.26
Rot. Bonds4

About 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid

2-[(2-cyanophenyl)methylsulfanyl]propanoic acid (PubChem CID 24691574) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
PubChem CID24691574
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]propanoic acid
SMILESCC(SCc1ccccc1C#N)C(=O)O
InChIInChI=1S/C11H11NO2S/c1-8(11(13)14)15-7-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3,(H,13,14)
InChIKeyDCKHBCQUJVAYEC-UHFFFAOYSA-N
XLogP2.26
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
2-[(1-cyanoindolizin-2-yl)methylsulfanyl]propanoic acid
CID 43244827
2-[(2-cyanophenyl)methylsulfanylmethyl]benzoic acid
CID 82178025
3-[(2-cyanophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 64915535
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
CID 13459099
N-[(2R)-butan-2-yl]-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967589
2-[(3-acetylphenyl)sulfanylmethyl]benzonitrile
CID 64660695
2-[[3-(1-hydroxyethyl)phenyl]sulfanylmethyl]benzonitrile
CID 64664051
CID 143152957
CID 143152957
2-(disulfanylmethyl)benzonitrile
CID 129166885
(2S)-N-(3-cyanothiophen-2-yl)-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 8972326
3-[carboxymethyl-[(2-cyanophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327942

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid (CID 24691574) is 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid is CC(SCc1ccccc1C#N)C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid?
The InChIKey is DCKHBCQUJVAYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-8(11(13)14)15-7-10-5-3-2-4-9(10)6-12/h2-5,8H,7H2,1H3,(H,13,14).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid?
2-[(2-cyanophenyl)methylsulfanyl]propanoic acid has a molecular weight of 221.28 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 24691574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).