2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid

C11H14O3S — CID 82023699

IUPAC2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC(C)C(=O)O)c(C)c1
InChIInChI=1S/C11H14O3S/c1-7-6-9(14-3)4-5-10(7)15-8(2)11(12)13/h4-6,8H,1-3H3,(H,12,13)
InChIKeyCBTLWCURRWGLDB-UHFFFAOYSA-N
MW226.30 g/mol
LogP2.57
Rot. Bonds4

About 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid

2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid (PubChem CID 82023699) has the molecular formula C11H14O3S and a molecular weight of 226.30 g/mol. Its IUPAC name is 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
PubChem CID82023699
Molecular FormulaC11H14O3S
Molecular Weight226.30 g/mol
Exact Mass226.07
IUPAC Name2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid
SMILESCOc1ccc(SC(C)C(=O)O)c(C)c1
InChIInChI=1S/C11H14O3S/c1-7-6-9(14-3)4-5-10(7)15-8(2)11(12)13/h4-6,8H,1-3H3,(H,12,13)
InChIKeyCBTLWCURRWGLDB-UHFFFAOYSA-N
XLogP2.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
1-(4-methoxy-2-methylphenyl)sulfanylcyclopentane-1-carboxylic acid
CID 117032244
2-(2,4-dimethoxy-3-methylphenyl)sulfanylpropanoic acid
CID 116852428
2-(2-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
CID 116852420
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
2-(2-methoxy-4,6-dimethylphenyl)sulfanylpropanoic acid
CID 116852443
2-(2,5-dimethylphenyl)sulfanylpropanoic acid
CID 16785629
2,3-dihydroxy-3-(4-methoxy-2-methylphenyl)propanoic acid
CID 170823897
2-(5-chloro-2,4-dimethoxyphenyl)sulfanylpropanoic acid
CID 134098228
4-(4-methoxy-2-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103498313
2-[(6-methoxy-3-methyl-2H-pyrazolo[3,4-b]quinolin-4-yl)sulfanyl]propanoic acid
CID 22417969
3-amino-2-(4-methoxy-2-methylphenyl)propanoic acid
CID 82612040

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid (CID 82023699) is 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid is COc1ccc(SC(C)C(=O)O)c(C)c1.
What is the InChIKey of 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid?
The InChIKey is CBTLWCURRWGLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3S/c1-7-6-9(14-3)4-5-10(7)15-8(2)11(12)13/h4-6,8H,1-3H3,(H,12,13).
What are the key properties of 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid?
2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid has a molecular weight of 226.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 82023699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).