4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid

C12H15FO2S — CID 117357987

IUPAC4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)c(F)cc1C
InChIInChI=1S/C12H15FO2S/c1-8-6-10(13)9(7-11(8)16-2)4-3-5-12(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXPVQWBWESBFMPP-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.26
Rot. Bonds5

About 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid

4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid (PubChem CID 117357987) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
PubChem CID117357987
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid
SMILESCSc1cc(CCCC(=O)O)c(F)cc1C
InChIInChI=1S/C12H15FO2S/c1-8-6-10(13)9(7-11(8)16-2)4-3-5-12(14)15/h6-7H,3-5H2,1-2H3,(H,14,15)
InChIKeyXPVQWBWESBFMPP-UHFFFAOYSA-N
XLogP3.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-4-methyl-5-methylsulfanylphenyl)acetic acid
CID 117305515
4-(4-methyl-3-methylsulfanylphenyl)butanoic acid
CID 117322469
5-(3-carboxypropyl)-2-fluoro-4-methylbenzoic acid
CID 117352745
4-(2-fluoro-5-methylphenyl)butanoic acid
CID 83698985
4-(3-carboxypropyl)-2,5-difluorobenzoic acid
CID 117361861
4-(2-fluoro-4-hydroxyphenyl)butanoic acid
CID 83699430
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-(3,5-difluoro-4-methylsulfanylphenyl)butanoic acid
CID 117367788
4-(4-bromo-5-chloro-2-fluorophenyl)butanoic acid
CID 105399208
4-(2,3-dimethoxy-4-methylsulfanylphenyl)butanoic acid
CID 117429231
4-[(4-methyl-2-methylsulfanylphenyl)methylsulfamoyl]butanoic acid
CID 166239309
4-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)butanoic acid
CID 117388535

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid?
The IUPAC name of 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid (CID 117357987) is 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid.
What is the SMILES notation for 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid?
The canonical SMILES for 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid is CSc1cc(CCCC(=O)O)c(F)cc1C.
What is the InChIKey of 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid?
The InChIKey is XPVQWBWESBFMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-8-6-10(13)9(7-11(8)16-2)4-3-5-12(14)15/h6-7H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid?
4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid has a molecular weight of 242.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-4-methyl-5-methylsulfanylphenyl)butanoic acid is sourced from PubChem (CID 117357987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).