3-(4-fluorophenyl)sulfanylpropanoic acid

C9H9FO2S — CID 2778889

IUPAC3-(4-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(F)cc1
InChIInChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyFDINPNNZXJHPKE-UHFFFAOYSA-N
MW200.23 g/mol
LogP2.39
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanylpropanoic acid

3-(4-fluorophenyl)sulfanylpropanoic acid (PubChem CID 2778889) has the molecular formula C9H9FO2S and a molecular weight of 200.23 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanylpropanoic acid
PubChem CID2778889
Molecular FormulaC9H9FO2S
Molecular Weight200.23 g/mol
Exact Mass200.03
IUPAC Name3-(4-fluorophenyl)sulfanylpropanoic acid
SMILESO=C(O)CCSc1ccc(F)cc1
InChIInChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKeyFDINPNNZXJHPKE-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanylpropanoic acid (CID 2778889) is 3-(4-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanylpropanoic acid is O=C(O)CCSc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is FDINPNNZXJHPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO2S/c10-7-1-3-8(4-2-7)13-6-5-9(11)12/h1-4H,5-6H2,(H,11,12).
What are the key properties of 3-(4-fluorophenyl)sulfanylpropanoic acid?
3-(4-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 200.23 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 2778889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).