3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid

C12H16O3S — CID 116852898

IUPAC3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(SCCC(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-8-6-10(16-5-4-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyTWEJIHMLJCFZKS-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.88
Rot. Bonds5

About 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid

3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid (PubChem CID 116852898) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
PubChem CID116852898
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid
SMILESCOc1c(C)cc(SCCC(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-8-6-10(16-5-4-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyTWEJIHMLJCFZKS-UHFFFAOYSA-N
XLogP2.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-bromo-3-methylphenyl)sulfanylpropanoic acid
CID 23363323
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
3-(3-bromo-2,4-dimethoxy-5-methylphenyl)propanoic acid
CID 117488028
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
5-(4-methoxy-3,5-dimethylanilino)-5-oxopentanoic acid
CID 115163818
4-(2,4,6-trimethylphenoxy)pent-4-enoic acid
CID 143069351
3-[2-tert-butyl-4-[3-tert-butyl-4-(2-carboxyethoxy)-5-methylphenyl]sulfanyl-6-methylphenoxy]propanoic acid
CID 70583742
3-(2-fluoro-3-hydroxy-4-methoxy-5-methylphenyl)propanoic acid
CID 117328457
3-(5-bromo-2-methoxy-3,6-dimethylphenyl)propanoic acid
CID 84814002
2-[4-[4-(2,5-dimethylphenyl)-4-oxobutyl]sulfanyl-2,6-dimethylphenoxy]acetic acid
CID 22504710
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]propanoic acid
CID 62861763
methyl 3-(4-fluoro-3-methylphenyl)sulfanylpropanoate
CID 117034036

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid (CID 116852898) is 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid is COc1c(C)cc(SCCC(=O)O)cc1C.
What is the InChIKey of 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
The InChIKey is TWEJIHMLJCFZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-8-6-10(16-5-4-11(13)14)7-9(2)12(8)15-3/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid?
3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3,5-dimethylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).