2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid

C17H15NO2S — CID 70579669

IUPAC2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
SMILESCC(C#N)c1ccccc1Sc1ccccc1CC(=O)O
InChIInChI=1S/C17H15NO2S/c1-12(11-18)14-7-3-5-9-16(14)21-15-8-4-2-6-13(15)10-17(19)20/h2-9,12H,10H2,1H3,(H,19,20)
InChIKeyAPBZNQWESBJDOQ-UHFFFAOYSA-N
MW297.38 g/mol
LogP4.09
Rot. Bonds5

About 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid

2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid (PubChem CID 70579669) has the molecular formula C17H15NO2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
PubChem CID70579669
Molecular FormulaC17H15NO2S
Molecular Weight297.38 g/mol
Exact Mass297.08
IUPAC Name2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid
SMILESCC(C#N)c1ccccc1Sc1ccccc1CC(=O)O
InChIInChI=1S/C17H15NO2S/c1-12(11-18)14-7-3-5-9-16(14)21-15-8-4-2-6-13(15)10-17(19)20/h2-9,12H,10H2,1H3,(H,19,20)
InChIKeyAPBZNQWESBJDOQ-UHFFFAOYSA-N
XLogP4.09
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
2-[2-[cyano(phenyl)methyl]phenyl]acetic acid
CID 70495221
2-[2-(2,3-dichlorophenyl)sulfanylphenyl]acetic acid
CID 12742097
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
CID 10444309
2-(1-cyanoethyl)-6-fluorobenzoic acid
CID 130135096
2-[2-(1-hydroxyethyl)phenyl]propanenitrile
CID 19377147
2-[2-(1-chloro-2-oxopropyl)phenyl]acetic acid
CID 131474693
methyl 2-[(1R)-1-cyanoethyl]benzoate
CID 146001416
2-cyano-2-(2-ethylphenyl)acetic acid
CID 66922918
2-(2,3-dihydroxyphenyl)propanenitrile
CID 131537955

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The IUPAC name of 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid (CID 70579669) is 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The canonical SMILES for 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid is CC(C#N)c1ccccc1Sc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
The InChIKey is APBZNQWESBJDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO2S/c1-12(11-18)14-7-3-5-9-16(14)21-15-8-4-2-6-13(15)10-17(19)20/h2-9,12H,10H2,1H3,(H,19,20).
What are the key properties of 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid?
2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-cyanoethyl)phenyl]sulfanylphenyl]acetic acid is sourced from PubChem (CID 70579669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).