2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid

C15H14O3S — CID 63649360

IUPAC2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2ccc(C(=O)O)c(C)c2)cc1
InChIInChI=1S/C15H14O3S/c1-10-9-12(5-8-14(10)15(16)17)18-11-3-6-13(19-2)7-4-11/h3-9H,1-2H3,(H,16,17)
InChIKeyBEFWMKZMXCRXLN-UHFFFAOYSA-N
MW274.34 g/mol
LogP4.21
Rot. Bonds4

About 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid

2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid (PubChem CID 63649360) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
PubChem CID63649360
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
SMILESCSc1ccc(Oc2ccc(C(=O)O)c(C)c2)cc1
InChIInChI=1S/C15H14O3S/c1-10-9-12(5-8-14(10)15(16)17)18-11-3-6-13(19-2)7-4-11/h3-9H,1-2H3,(H,16,17)
InChIKeyBEFWMKZMXCRXLN-UHFFFAOYSA-N
XLogP4.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
[2-methyl-4-(4-methylsulfanylphenoxy)phenyl]methanol
CID 63649361
4-(2-cyano-3-methylsulfanylphenoxy)-2-methylbenzoic acid
CID 107672549
4-(4-bromo-2-fluorophenoxy)-2-methylbenzoic acid
CID 62136646
4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
2-methyl-4-(6-methylpyridazin-3-yl)oxybenzoic acid
CID 107672708
4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
CID 107671156
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
5-amino-3-chloro-2-(4-methylsulfanylphenoxy)benzoic acid
CID 107197883
4-(4-methylsulfanylphenoxy)pyridine-3-carboxylic acid
CID 81226086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid?
The IUPAC name of 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid (CID 63649360) is 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid.
What is the SMILES notation for 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid?
The canonical SMILES for 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid is CSc1ccc(Oc2ccc(C(=O)O)c(C)c2)cc1.
What is the InChIKey of 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid?
The InChIKey is BEFWMKZMXCRXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-10-9-12(5-8-14(10)15(16)17)18-11-3-6-13(19-2)7-4-11/h3-9H,1-2H3,(H,16,17).
What are the key properties of 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid?
2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid has a molecular weight of 274.34 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid is sourced from PubChem (CID 63649360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).