3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid

C11H14O3S — CID 91881318

IUPAC3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(SC)ccc1CCC(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10-7-9(15-2)5-3-8(10)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKeyIRXQQSMOJNCYKV-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.43
Rot. Bonds5

About 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid

3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid (PubChem CID 91881318) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
PubChem CID91881318
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
SMILESCOc1cc(SC)ccc1CCC(=O)O
InChIInChI=1S/C11H14O3S/c1-14-10-7-9(15-2)5-3-8(10)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13)
InChIKeyIRXQQSMOJNCYKV-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319
3-(4-ethyl-2-methoxyphenyl)propanoic acid
CID 91883544
3-(4-ethoxy-2-methoxyphenyl)propanoic acid
CID 97034664
ethyl 2-(2-methoxy-4-methylsulfanylphenyl)acetate
CID 91881373
3-(2-methoxy-4-nitrophenyl)propanoic acid
CID 163661297
3-[4-(diethylamino)-2-methoxyphenyl]propanoic acid
CID 82052960
3-(4-ethoxycarbonyl-2-methoxyphenyl)propanoic acid
CID 134641089
1-(2-methoxy-4-methylsulfanylphenyl)propan-2-ol
CID 117303281
3-(3,6-dimethoxy-2-methylsulfanylphenyl)propanoic acid
CID 117394374
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
N-methoxy-1-(2-methoxy-4-methylsulfanylphenyl)methanamine
CID 117304523
3-[4-(2-chlorophenyl)-2-methoxyphenyl]propanoic acid
CID 166398717

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid (CID 91881318) is 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid is COc1cc(SC)ccc1CCC(=O)O.
What is the InChIKey of 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is IRXQQSMOJNCYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-14-10-7-9(15-2)5-3-8(10)4-6-11(12)13/h3,5,7H,4,6H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid?
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 91881318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).