3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid

C9H8ClFO2S — CID 166499778

IUPAC3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(Cl)c1F
InChIInChI=1S/C9H8ClFO2S/c10-6-2-1-3-7(9(6)11)14-5-4-8(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeySTZZSGIEQOGYAB-UHFFFAOYSA-N
MW234.68 g/mol
LogP3.05
Rot. Bonds4

About 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid

3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid (PubChem CID 166499778) has the molecular formula C9H8ClFO2S and a molecular weight of 234.68 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid
PubChem CID166499778
Molecular FormulaC9H8ClFO2S
Molecular Weight234.68 g/mol
Exact Mass233.99
IUPAC Name3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1cccc(Cl)c1F
InChIInChI=1S/C9H8ClFO2S/c10-6-2-1-3-7(9(6)11)14-5-4-8(12)13/h1-3H,4-5H2,(H,12,13)
InChIKeySTZZSGIEQOGYAB-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid (CID 166499778) is 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1cccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is STZZSGIEQOGYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO2S/c10-6-2-1-3-7(9(6)11)14-5-4-8(12)13/h1-3H,4-5H2,(H,12,13).
What are the key properties of 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid?
3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 234.68 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 166499778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).