3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid

C13H15FO2S — CID 117389246

IUPAC3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H15FO2S/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,16)
InChIKeyLWYQFIXIWYOQOL-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.52
Rot. Bonds5

About 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid

3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid (PubChem CID 117389246) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
PubChem CID117389246
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
SMILESCSc1ccc(C(CC(=O)O)C2CC2)cc1F
InChIInChI=1S/C13H15FO2S/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,16)
InChIKeyLWYQFIXIWYOQOL-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-cyclopropyl-3-(4-fluoro-3-propan-2-ylphenyl)propanoic acid
CID 117379319
3-cyclopropyl-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117433647
3-cyclobutyl-3-(4-fluoro-3-methylphenyl)propanoic acid
CID 82291605
3-(4-bromo-3,5-difluorophenyl)-3-cyclopropylpropanoic acid
CID 117490252
3-cyclopropyl-3-(4-fluoro-3-phenylphenyl)propanoic acid
CID 117457802
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 112512772
3-cyclopropyl-3-[3-(1-fluoroethyl)-4-hydroxyphenyl]propanoic acid
CID 117383662
3-cyclopropyl-3-(3-methoxy-4-propan-2-ylphenyl)propanoic acid
CID 117410585

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid (CID 117389246) is 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid is CSc1ccc(C(CC(=O)O)C2CC2)cc1F.
What is the InChIKey of 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid?
The InChIKey is LWYQFIXIWYOQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-17-12-5-4-9(6-11(12)14)10(7-13(15)16)8-2-3-8/h4-6,8,10H,2-3,7H2,1H3,(H,15,16).
What are the key properties of 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid?
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117389246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).