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

C11H14O3S — CID 117325703

IUPAC3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1c(O)cccc1CC(C)C(=O)O
InChIInChI=1S/C11H14O3S/c1-7(11(13)14)6-8-4-3-5-9(12)10(8)15-2/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyMTDCGTNNQWDWJQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.38
Rot. Bonds4

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

3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid (PubChem CID 117325703) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
PubChem CID117325703
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid
SMILESCSc1c(O)cccc1CC(C)C(=O)O
InChIInChI=1S/C11H14O3S/c1-7(11(13)14)6-8-4-3-5-9(12)10(8)15-2/h3-5,7,12H,6H2,1-2H3,(H,13,14)
InChIKeyMTDCGTNNQWDWJQ-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-[2,3-bis(methylsulfanyl)phenyl]-2-methylpropanoic acid
CID 117394679
3-(3-hydroxy-2-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399283
3-(2-hydroxy-4-methylsulfanylphenyl)-2-methylpropanoic acid
CID 117325705
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
3-(2-bromo-6-hydroxyphenyl)-2-methylpropanoic acid
CID 84738183
3-(2,3-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307764
3-(2-hydroxy-4,5-dimethylphenyl)-2-methylpropanoic acid
CID 131600841
(2R)-3-(2-chlorophenyl)-2-methylpropanoic acid
CID 40999440
3-(4-chloro-2-hydroxyphenyl)-2-methylpropanoic acid
CID 131365879
3-(2,5-difluoro-4-hydroxyphenyl)-2-methylpropanoic acid
CID 117307767
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
3-(2-hydroxy-6-methylsulfonylphenyl)-2-methylpropanoic acid
CID 117399286

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The IUPAC name of 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid (CID 117325703) is 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid is CSc1c(O)cccc1CC(C)C(=O)O.
What is the InChIKey of 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid?
The InChIKey is MTDCGTNNQWDWJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7(11(13)14)6-8-4-3-5-9(12)10(8)15-2/h3-5,7,12H,6H2,1-2H3,(H,13,14).
What are the key properties of 3-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid?
3-(3-hydroxy-2-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-(3-hydroxy-2-methylsulfanylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 117325703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).