2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid

C10H9NO2S — CID 118995037

IUPAC2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
SMILESCc1cc(C#N)c(CC(=O)O)cc1S
InChIInChI=1S/C10H9NO2S/c1-6-2-8(5-11)7(3-9(6)14)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeySXGAJFTZLBUEMP-UHFFFAOYSA-N
MW207.25 g/mol
LogP1.78
Rot. Bonds2

About 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid

2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid (PubChem CID 118995037) has the molecular formula C10H9NO2S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
PubChem CID118995037
Molecular FormulaC10H9NO2S
Molecular Weight207.25 g/mol
Exact Mass207.04
IUPAC Name2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid
SMILESCc1cc(C#N)c(CC(=O)O)cc1S
InChIInChI=1S/C10H9NO2S/c1-6-2-8(5-11)7(3-9(6)14)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13)
InChIKeySXGAJFTZLBUEMP-UHFFFAOYSA-N
XLogP1.78
TPSA61.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyano-2-methyl-5-sulfanylphenyl)acetic acid
CID 131189544
2-(3-cyano-5-methyl-2-sulfanylphenyl)acetic acid
CID 130952690
ethyl 2-(4-cyano-2-methyl-5-sulfanylphenyl)acetate
CID 134614366
2-(3-cyano-2-methyl-6-sulfanylphenyl)acetic acid
CID 130838412
2-(4-cyano-3-methyl-2-sulfanylphenyl)acetic acid
CID 118833062
2-(4-chloro-2-cyano-5-ethylphenyl)acetic acid
CID 118811192
2-(5-cyano-2-iodo-4-methylphenyl)acetic acid
CID 130775404
2-[5-bromo-2-cyano-4-(hydroxymethyl)phenyl]acetic acid
CID 131551945
2-[4-cyano-5-methyl-2-(trifluoromethyl)phenyl]acetic acid
CID 134628107
2-(5-bromo-2-cyano-4-methoxyphenyl)acetic acid
CID 131321386
2-ethyl-4,5-dimethylbenzonitrile
CID 18728392
methyl 2-(4-chloro-2-cyano-5-sulfanylphenyl)acetate
CID 134640305

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid?
The IUPAC name of 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid (CID 118995037) is 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid.
What is the SMILES notation for 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid?
The canonical SMILES for 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid is Cc1cc(C#N)c(CC(=O)O)cc1S.
What is the InChIKey of 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid?
The InChIKey is SXGAJFTZLBUEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2S/c1-6-2-8(5-11)7(3-9(6)14)4-10(12)13/h2-3,14H,4H2,1H3,(H,12,13).
What are the key properties of 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid?
2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid has a molecular weight of 207.25 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-4-methyl-5-sulfanylphenyl)acetic acid is sourced from PubChem (CID 118995037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).