2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid

C12H16O4S — CID 117394352

IUPAC2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(OC)cc1SC
InChIInChI=1S/C12H16O4S/c1-7(12(13)14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7H,1-4H3,(H,13,14)
InChIKeyNDKGKPVEVZGBIG-UHFFFAOYSA-N
MW256.32 g/mol
LogP2.61
Rot. Bonds5

About 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid

2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117394352) has the molecular formula C12H16O4S and a molecular weight of 256.32 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
PubChem CID117394352
Molecular FormulaC12H16O4S
Molecular Weight256.32 g/mol
Exact Mass256.08
IUPAC Name2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(C(C)C(=O)O)c(OC)cc1SC
InChIInChI=1S/C12H16O4S/c1-7(12(13)14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7H,1-4H3,(H,13,14)
InChIKeyNDKGKPVEVZGBIG-UHFFFAOYSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic 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

1,4-dimethoxy-2,5-bis(methylsulfanyl)benzene
CID 2802745
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-amino-1-(2,5-dimethoxy-4-methylsulfanylphenyl)ethanol
CID 117360537
3-cyclopropyl-3-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117477676
2-(4-chloro-2-fluoro-5-methoxyphenyl)propanoic acid
CID 83895316
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116
2-(2-fluoro-4-methoxy-5-propan-2-yloxyphenyl)propanoic acid
CID 117393928
2-[4,5-dimethoxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 117445688
2-(2-fluoro-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117305117
2-(2,5-dimethoxy-4-piperidin-1-ylphenyl)propanoic acid
CID 117473385
2-(4,6-dimethoxy-3-pyridinyl)propanoic acid
CID 84781510
2-(4-amino-2-methoxyphenyl)propanoic acid
CID 141079881

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid (CID 117394352) is 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid is COc1cc(C(C)C(=O)O)c(OC)cc1SC.
What is the InChIKey of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is NDKGKPVEVZGBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S/c1-7(12(13)14)8-5-10(16-3)11(17-4)6-9(8)15-2/h5-7H,1-4H3,(H,13,14).
What are the key properties of 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid?
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 256.32 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117394352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).