2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid

C11H12O4S — CID 10444309

IUPAC2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1CC(=O)O)C(=O)O
InChIInChI=1S/C11H12O4S/c1-7(11(14)15)16-9-5-3-2-4-8(9)6-10(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeyXNGAAVKWYHNOKZ-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.88
Rot. Bonds5

About 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid

2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid (PubChem CID 10444309) has the molecular formula C11H12O4S and a molecular weight of 240.28 g/mol. Its IUPAC name is 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
PubChem CID10444309
Molecular FormulaC11H12O4S
Molecular Weight240.28 g/mol
Exact Mass240.05
IUPAC Name2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid
SMILESCC(Sc1ccccc1CC(=O)O)C(=O)O
InChIInChI=1S/C11H12O4S/c1-7(11(14)15)16-9-5-3-2-4-8(9)6-10(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15)
InChIKeyXNGAAVKWYHNOKZ-UHFFFAOYSA-N
XLogP1.88
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic 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-(2-propan-2-ylsulfanylphenyl)acetic acid
CID 12533893
2-[2-(carboxymethyl)phenyl]sulfanylbutanoic acid
CID 91880343
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
2-[2-(trifluoromethyl)phenyl]sulfanylpropanoic acid
CID 62314732
2-[2-(2-fluoroethylsulfanyl)phenyl]acetic acid
CID 84680363
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746
2-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 24706071
2-(2-sulfamoylphenyl)sulfanylpropanoic acid
CID 43454192
methyl 2-(2-propan-2-ylsulfanylphenyl)acetate
CID 67952900
2-[2-(4-methylphenyl)sulfanylphenyl]acetic acid
CID 10706368
CID 172781001
CID 172781001
2-[2-(1-methylsulfanylpropan-2-ylcarbamoyl)phenyl]sulfanylpropanoic acid
CID 119186060

Frequently Asked Questions

What is the IUPAC name of 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid (CID 10444309) is 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid is CC(Sc1ccccc1CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid?
The InChIKey is XNGAAVKWYHNOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4S/c1-7(11(14)15)16-9-5-3-2-4-8(9)6-10(12)13/h2-5,7H,6H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid?
2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(carboxymethyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 10444309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).