4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid

C13H18O4S — CID 117429231

IUPAC4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc(SC)c1OC
InChIInChI=1S/C13H18O4S/c1-16-12-9(5-4-6-11(14)15)7-8-10(18-3)13(12)17-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyQTAVJEKFAVGPHH-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.83
Rot. Bonds7

About 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid

4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid (PubChem CID 117429231) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
PubChem CID117429231
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
SMILESCOc1c(CCCC(=O)O)ccc(SC)c1OC
InChIInChI=1S/C13H18O4S/c1-16-12-9(5-4-6-11(14)15)7-8-10(18-3)13(12)17-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyQTAVJEKFAVGPHH-UHFFFAOYSA-N
XLogP2.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-formyl-2,3-dimethoxyphenyl)butanoic acid
CID 117383557
4-(3-chloro-4-fluoro-2-methoxyphenyl)butanoic acid
CID 117369147
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
CID 117429229
4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
4-(4-methoxy-1-benzothiophen-5-yl)butanoic acid
CID 117379292
4-(4-methoxy-3-methyl-1H-indol-5-yl)butanoic acid
CID 117370338
4-(3-fluoro-2-methoxy-5-methylphenyl)butanoic acid
CID 83892522
5-(4-methoxy-1,3-benzodioxol-5-yl)pentanoic acid
CID 13170436
4-(3,4-dimethoxy-2,5-dimethylphenyl)butanoic acid
CID 117383909
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
CID 117357987

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid (CID 117429231) is 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid is COc1c(CCCC(=O)O)ccc(SC)c1OC.
What is the InChIKey of 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid?
The InChIKey is QTAVJEKFAVGPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-12-9(5-4-6-11(14)15)7-8-10(18-3)13(12)17-2/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid?
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117429231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).