2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid

C16H16O4S — CID 106794086

IUPAC2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
SMILESCOc1cc(COc2ccc(SC)cc2)ccc1C(=O)O
InChIInChI=1S/C16H16O4S/c1-19-15-9-11(3-8-14(15)16(17)18)10-20-12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyHFIBOWWVWJWKLN-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.69
Rot. Bonds6

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

2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid (PubChem CID 106794086) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
PubChem CID106794086
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
SMILESCOc1cc(COc2ccc(SC)cc2)ccc1C(=O)O
InChIInChI=1S/C16H16O4S/c1-19-15-9-11(3-8-14(15)16(17)18)10-20-12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3,(H,17,18)
InChIKeyHFIBOWWVWJWKLN-UHFFFAOYSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid
CID 106698429
4-methoxy-2-(4-methylsulfanylphenoxy)benzoic acid
CID 81308953
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-methoxy-4-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]oxymethyl]benzoic acid
CID 142526497
4-[(2-bromo-4-methylphenoxy)methyl]-2-methoxybenzoic acid
CID 106794003
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-[(4-fluorophenoxy)methyl]-2-methylbenzoic acid
CID 117220532
2-[(3-chloro-4-fluorophenyl)methoxy]-4-methoxybenzoic acid
CID 103037706
2-[(4-chlorophenyl)methoxy]-4-methoxybenzoic acid
CID 20991387
(2,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methanone
CID 112694184
1-[2-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]ethanone
CID 91863953

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid (CID 106794086) is 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid is COc1cc(COc2ccc(SC)cc2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
The InChIKey is HFIBOWWVWJWKLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4S/c1-19-15-9-11(3-8-14(15)16(17)18)10-20-12-4-6-13(21-2)7-5-12/h3-9H,10H2,1-2H3,(H,17,18).
What are the key properties of 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid?
2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid has a molecular weight of 304.37 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-methylsulfanylphenoxy)methyl]benzoic acid is sourced from PubChem (CID 106794086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).