4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid

C19H22O4S — CID 68860074

IUPAC4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
SMILESCOc1ccc(OC(CCSc2cc(C)ccc2C)C(=O)O)cc1
InChIInChI=1S/C19H22O4S/c1-13-4-5-14(2)18(12-13)24-11-10-17(19(20)21)23-16-8-6-15(22-3)7-9-16/h4-9,12,17H,10-11H2,1-3H3,(H,20,21)
InChIKeyARQZJJRDKXLZKE-UHFFFAOYSA-N
MW346.45 g/mol
LogP4.33
Rot. Bonds8

About 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid

4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid (PubChem CID 68860074) has the molecular formula C19H22O4S and a molecular weight of 346.45 g/mol. Its IUPAC name is 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid.

Molecular Properties

Compound Name4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
PubChem CID68860074
Molecular FormulaC19H22O4S
Molecular Weight346.45 g/mol
Exact Mass346.12
IUPAC Name4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid
SMILESCOc1ccc(OC(CCSc2cc(C)ccc2C)C(=O)O)cc1
InChIInChI=1S/C19H22O4S/c1-13-4-5-14(2)18(12-13)24-11-10-17(19(20)21)23-16-8-6-15(22-3)7-9-16/h4-9,12,17H,10-11H2,1-3H3,(H,20,21)
InChIKeyARQZJJRDKXLZKE-UHFFFAOYSA-N
XLogP4.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methoxyphenoxy)-3-(4-methylphenyl)propanoic acid
CID 100525673
(2R)-4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid;4-(2-methylphenyl)sulfanyl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 158990644
(2R)-3-(2,5-dimethylphenyl)-2-(4-methylphenoxy)propanoic acid
CID 100527186
4-(3-methylphenyl)sulfanyl-2-[4-(trifluoromethoxy)phenoxy]butanoic acid
CID 68860339
5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
CID 19878798
2-(3-fluoro-4-methylphenoxy)pentanoic acid
CID 107168408
(2R)-3-(2,6-dimethylphenyl)-2-(4-methoxyphenoxy)propanoic acid
CID 100528002
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
1-(2,5-dimethylphenyl)sulfanyl-3-[(4-methoxyphenyl)hydrazinylidene]propan-2-one
CID 67634566
(2R)-N-(2,5-dimethylphenyl)-2-(4-methoxyphenoxy)butanamide
CID 42082545
(2R)-3-(4-methoxyphenyl)-2-phenoxypropanoic acid
CID 100542931
2-(3,4-dimethylphenoxy)-4-(methylamino)butanoic acid
CID 112518212

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid?
The IUPAC name of 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid (CID 68860074) is 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid.
What is the SMILES notation for 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid?
The canonical SMILES for 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid is COc1ccc(OC(CCSc2cc(C)ccc2C)C(=O)O)cc1.
What is the InChIKey of 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid?
The InChIKey is ARQZJJRDKXLZKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4S/c1-13-4-5-14(2)18(12-13)24-11-10-17(19(20)21)23-16-8-6-15(22-3)7-9-16/h4-9,12,17H,10-11H2,1-3H3,(H,20,21).
What are the key properties of 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid?
4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid has a molecular weight of 346.45 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dimethylphenyl)sulfanyl-2-(4-methoxyphenoxy)butanoic acid is sourced from PubChem (CID 68860074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).