3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid

C16H16O3S — CID 60911050

IUPAC3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
SMILESCSc1ccc(COc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-11-4-3-5-14(16(17)18)15(11)19-10-12-6-8-13(20-2)9-7-12/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyLRYLYWHSBNOOIO-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.99
Rot. Bonds5

About 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid

3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid (PubChem CID 60911050) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
PubChem CID60911050
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid
SMILESCSc1ccc(COc2c(C)cccc2C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-11-4-3-5-14(16(17)18)15(11)19-10-12-6-8-13(20-2)9-7-12/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyLRYLYWHSBNOOIO-UHFFFAOYSA-N
XLogP3.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylphenyl)methoxy]-3-methylbenzoic acid
CID 60911444
2-[(3,4-dichlorophenyl)methoxy]-3-methylbenzoic acid
CID 63463861
(4-methylsulfanylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2578471
3-methyl-2-[(1-methylpyrazol-4-yl)methoxy]benzoic acid
CID 54929892
3-chloro-2-[(4-methylphenyl)methoxy]benzoic acid
CID 112612027
2-[(5-fluoro-2-methylphenyl)methoxy]-3-methylbenzoic acid
CID 105369808
2-[(3-chloro-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 102855411
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
2-(2-carboxy-2-methylpropoxy)-3-methylbenzoic acid
CID 112611861
2-heptoxy-3-methylbenzoic acid
CID 54560597

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid?
The IUPAC name of 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid (CID 60911050) is 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid is CSc1ccc(COc2c(C)cccc2C(=O)O)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid?
The InChIKey is LRYLYWHSBNOOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-11-4-3-5-14(16(17)18)15(11)19-10-12-6-8-13(20-2)9-7-12/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid?
3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylsulfanylphenyl)methoxy]benzoic acid is sourced from PubChem (CID 60911050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).