2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid

C12H16O3S — CID 69059196

IUPAC2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(SCOC)cc1
InChIInChI=1S/C12H16O3S/c1-3-11(12(13)14)9-4-6-10(7-5-9)16-8-15-2/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyHDNFCXUBWYKIJY-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.96
Rot. Bonds6

About 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid

2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid (PubChem CID 69059196) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid
PubChem CID69059196
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid
SMILESCCC(C(=O)O)c1ccc(SCOC)cc1
InChIInChI=1S/C12H16O3S/c1-3-11(12(13)14)9-4-6-10(7-5-9)16-8-15-2/h4-7,11H,3,8H2,1-2H3,(H,13,14)
InChIKeyHDNFCXUBWYKIJY-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-propan-2-ylsulfanylphenyl)butanoic acid
CID 16640883
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
2-[4-(1-fluoroethyl)phenyl]butanoic acid
CID 175420495
2-(4-nitrosophenyl)butanoic acid
CID 175674505
2-(4-benzoylphenyl)butanoic acid
CID 22621594
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530
[4-(methoxymethylsulfanyl)phenyl]methanol
CID 21036167
2-fluoro-1-[4-(methoxymethylsulfanyl)phenyl]ethanone
CID 15043870
2-naphthalen-2-ylbutanoic acid
CID 27266
2-[4-(2-aminoethyl)phenyl]butanoic acid;hydrochloride
CID 70571817
2-(4-pyrrolidin-1-ylphenyl)butanoic acid
CID 19599631

Frequently Asked Questions

What is the IUPAC name of 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid?
The IUPAC name of 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid (CID 69059196) is 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid.
What is the SMILES notation for 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid?
The canonical SMILES for 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid is CCC(C(=O)O)c1ccc(SCOC)cc1.
What is the InChIKey of 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid?
The InChIKey is HDNFCXUBWYKIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-3-11(12(13)14)9-4-6-10(7-5-9)16-8-15-2/h4-7,11H,3,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid?
2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methoxymethylsulfanyl)phenyl]butanoic acid is sourced from PubChem (CID 69059196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).