2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid

C10H10F2O2S — CID 117336105

IUPAC2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)cc(C(C)C(=O)O)c1F
InChIInChI=1S/C10H10F2O2S/c1-5(10(13)14)7-3-6(11)4-8(15-2)9(7)12/h3-5H,1-2H3,(H,13,14)
InChIKeyDQQXBWJIMPHCFH-UHFFFAOYSA-N
MW232.25 g/mol
LogP2.87
Rot. Bonds3

About 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid

2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid (PubChem CID 117336105) has the molecular formula C10H10F2O2S and a molecular weight of 232.25 g/mol. Its IUPAC name is 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid
PubChem CID117336105
Molecular FormulaC10H10F2O2S
Molecular Weight232.25 g/mol
Exact Mass232.04
IUPAC Name2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid
SMILESCSc1cc(F)cc(C(C)C(=O)O)c1F
InChIInChI=1S/C10H10F2O2S/c1-5(10(13)14)7-3-6(11)4-8(15-2)9(7)12/h3-5H,1-2H3,(H,13,14)
InChIKeyDQQXBWJIMPHCFH-UHFFFAOYSA-N
XLogP2.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-(2,5-difluorophenyl)propanoic acid
CID 93182242
2-(2,5-difluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117309703
2-(5-fluoro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117305116
2-(2,5-dimethoxy-4-methylsulfanylphenyl)propanoic acid
CID 117394352
2-(5-bromo-2,3-difluorophenyl)propanoic acid
CID 84807513
2,5-difluoro-3-methylsulfanylbenzaldehyde
CID 117275473
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
2-(3-bromo-5-ethyl-2-fluorophenyl)propanoic acid
CID 117439532
2-(2,6-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336107
2-(2,3,5,6-tetrafluorophenyl)propanoic acid
CID 117317414
5-fluoro-2-methyl-3-methylsulfanylbenzoic acid
CID 164895491
2-(2,5-difluoro-4-hydroxyphenyl)propanoic acid
CID 117290622

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid?
The IUPAC name of 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid (CID 117336105) is 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid.
What is the SMILES notation for 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid?
The canonical SMILES for 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid is CSc1cc(F)cc(C(C)C(=O)O)c1F.
What is the InChIKey of 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid?
The InChIKey is DQQXBWJIMPHCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O2S/c1-5(10(13)14)7-3-6(11)4-8(15-2)9(7)12/h3-5H,1-2H3,(H,13,14).
What are the key properties of 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid?
2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid has a molecular weight of 232.25 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluoro-3-methylsulfanylphenyl)propanoic acid is sourced from PubChem (CID 117336105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).