3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid

C12H14O4S — CID 91881319

IUPAC3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
SMILESCSc1ccc(CCC(=O)O)c(CC(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-11(13)14)9(6-10)7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGLHGDKDUKCFDQE-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.05
Rot. Bonds6

About 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid

3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid (PubChem CID 91881319) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
PubChem CID91881319
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
SMILESCSc1ccc(CCC(=O)O)c(CC(=O)O)c1
InChIInChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-11(13)14)9(6-10)7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16)
InChIKeyGLHGDKDUKCFDQE-UHFFFAOYSA-N
XLogP2.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
2-[2-(cyanomethyl)-5-methylsulfanylphenyl]acetic acid
CID 91881726
3-[2-(carboxymethyl)-4-fluorophenyl]propanoic acid
CID 91883856
1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
CID 174941517
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
3-[2-(carboxymethyl)-4-(difluoromethyl)phenyl]propanoic acid
CID 118808140
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
2-[2-(1-bromo-2-oxopropyl)-4-methylsulfanylphenyl]acetic acid
CID 170837148
3-[2-(carboxymethyl)-5-chlorophenyl]propanoic acid
CID 118836350
2-(1-methyl-6-methylsulfanylindol-2-yl)acetic acid
CID 83919001
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
N-(2-ethyl-5-methylsulfanylphenyl)acetamide
CID 91881108

Frequently Asked Questions

What is the IUPAC name of 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid?
The IUPAC name of 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid (CID 91881319) is 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid.
What is the SMILES notation for 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid?
The canonical SMILES for 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid is CSc1ccc(CCC(=O)O)c(CC(=O)O)c1.
What is the InChIKey of 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid?
The InChIKey is GLHGDKDUKCFDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-17-10-4-2-8(3-5-11(13)14)9(6-10)7-12(15)16/h2,4,6H,3,5,7H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid?
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid is sourced from PubChem (CID 91881319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).