2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid

C10H10ClFO2S — CID 116852479

IUPAC2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
SMILESCc1cc(Cl)c(SC(C)C(=O)O)cc1F
InChIInChI=1S/C10H10ClFO2S/c1-5-3-7(11)9(4-8(5)12)15-6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14)
InChIKeyJEJAIVXPIAZAEY-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.35
Rot. Bonds3

About 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid

2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid (PubChem CID 116852479) has the molecular formula C10H10ClFO2S and a molecular weight of 248.71 g/mol. Its IUPAC name is 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
PubChem CID116852479
Molecular FormulaC10H10ClFO2S
Molecular Weight248.71 g/mol
Exact Mass248.01
IUPAC Name2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid
SMILESCc1cc(Cl)c(SC(C)C(=O)O)cc1F
InChIInChI=1S/C10H10ClFO2S/c1-5-3-7(11)9(4-8(5)12)15-6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14)
InChIKeyJEJAIVXPIAZAEY-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid?
The IUPAC name of 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid (CID 116852479) is 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid.
What is the SMILES notation for 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid?
The canonical SMILES for 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid is Cc1cc(Cl)c(SC(C)C(=O)O)cc1F.
What is the InChIKey of 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid?
The InChIKey is JEJAIVXPIAZAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFO2S/c1-5-3-7(11)9(4-8(5)12)15-6(2)10(13)14/h3-4,6H,1-2H3,(H,13,14).
What are the key properties of 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid?
2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid has a molecular weight of 248.71 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluoro-4-methylphenyl)sulfanylpropanoic acid is sourced from PubChem (CID 116852479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).