3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid

C11H14O3S — CID 117325705

IUPAC3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1ccc(CC(C)C(=O)O)c(O)c1
InChIInChI=1S/C11H14O3S/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)
InChIKeyYPANKJUDVVTGTB-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.38
Rot. Bonds4

About 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid

3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid (PubChem CID 117325705) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
PubChem CID117325705
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1ccc(CC(C)C(=O)O)c(O)c1
InChIInChI=1S/C11H14O3S/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-4,6-7,12H,5H2,1-2H3,(H,13,14)
InChIKeyYPANKJUDVVTGTB-UHFFFAOYSA-N
XLogP2.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325703
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
3-(5-bromo-2-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117467082
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
3-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
3-[3,4-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394680
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid (CID 117325705) is 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid is CSc1ccc(CC(C)C(=O)O)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid?
The InChIKey is YPANKJUDVVTGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(11(13)14)5-8-3-4-9(15-2)6-10(8)12/h3-4,6-7,12H,5H2,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid?
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117325705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).