2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid

C11H14O3S — CID 22504943

IUPAC2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C(=O)O)ccc1S
InChIInChI=1S/C11H14O3S/c1-11(2,10(12)13)7-4-5-9(15)8(6-7)14-3/h4-6,15H,1-3H3,(H,12,13)
InChIKeyXHZJIOHHYXPMAY-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.35
Rot. Bonds3

About 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid

2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid (PubChem CID 22504943) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid
PubChem CID22504943
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid
SMILESCOc1cc(C(C)(C)C(=O)O)ccc1S
InChIInChI=1S/C11H14O3S/c1-11(2,10(12)13)7-4-5-9(15)8(6-7)14-3/h4-6,15H,1-3H3,(H,12,13)
InChIKeyXHZJIOHHYXPMAY-UHFFFAOYSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-Methoxyphenyl)acetic acid
CID 15719
3-Biphenylacetic acid, 5-methoxy-
CID 39870
Acetic acid, 3-isopropyl-5-methoxyphenyl-
CID 39871
Acetic acid, 5-methoxy-m-tolyl-
CID 39879
2-(3-Methoxyphenyl)propanoic acid
CID 585429
2-(3-Methoxy-4-methylphenyl)acetic acid
CID 9118390
2-(3-Methoxyphenyl)-2-methylpropanoic acid
CID 10821634
2-(3-Methoxyphenyl)-3-methylbutanoic acid
CID 10932686
2-Fluoro-2-(3-methoxyphenyl)acetic acid
CID 22048328
1-(3-Methoxyphenyl)cyclopropane-1-carboxylic acid
CID 28875461
1-(3-Methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
1-(3-Methoxyphenyl)cyclopentanecarboxylic acid
CID 22625906

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid?
The IUPAC name of 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid (CID 22504943) is 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid?
The canonical SMILES for 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid is COc1cc(C(C)(C)C(=O)O)ccc1S.
What is the InChIKey of 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid?
The InChIKey is XHZJIOHHYXPMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-11(2,10(12)13)7-4-5-9(15)8(6-7)14-3/h4-6,15H,1-3H3,(H,12,13).
What are the key properties of 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid?
2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-4-sulfanylphenyl)-2-methylpropanoic acid is sourced from PubChem (CID 22504943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).