4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid

C13H18O4S — CID 117429229

IUPAC4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(SC)c1OC
InChIInChI=1S/C13H18O4S/c1-16-10-7-9(5-4-6-12(14)15)8-11(18-3)13(10)17-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyOWHNXMMMTGIWEO-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.83
Rot. Bonds7

About 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid

4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid (PubChem CID 117429229) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
PubChem CID117429229
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid
SMILESCOc1cc(CCCC(=O)O)cc(SC)c1OC
InChIInChI=1S/C13H18O4S/c1-16-10-7-9(5-4-6-12(14)15)8-11(18-3)13(10)17-2/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyOWHNXMMMTGIWEO-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-(3,4-dimethoxy-5-methylsulfanylphenyl)butan-1-amine
CID 117391930
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550
5-(3,4,5-trimethoxyphenyl)pentan-2-one
CID 10610814
4-(3-chloro-4-fluoro-5-methoxyphenyl)butanoic acid
CID 117369145
5-[3,5-dimethoxy-4-(methoxymethoxy)phenyl]pentanoic acid
CID 19816113
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-(3-chloro-5-methoxy-4-propan-2-ylphenyl)butanoic acid
CID 117430020
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
5-(3-carboxypropyl)-3-fluoro-2-methoxybenzoic acid
CID 117393487
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
3-(3-carboxypropyl)-4,5-dimethoxybenzoic acid
CID 117424082

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid (CID 117429229) is 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid is COc1cc(CCCC(=O)O)cc(SC)c1OC.
What is the InChIKey of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid?
The InChIKey is OWHNXMMMTGIWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-16-10-7-9(5-4-6-12(14)15)8-11(18-3)13(10)17-2/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid?
4-(3,4-dimethoxy-5-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-(3,4-dimethoxy-5-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117429229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).