3-(4-fluorophenyl)sulfanylbutanoic acid

C10H11FO2S — CID 43420671

IUPAC3-(4-fluorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(F)cc1
InChIInChI=1S/C10H11FO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyQLYYIOYEODVXCF-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.78
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanylbutanoic acid

3-(4-fluorophenyl)sulfanylbutanoic acid (PubChem CID 43420671) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanylbutanoic acid
PubChem CID43420671
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name3-(4-fluorophenyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)Sc1ccc(F)cc1
InChIInChI=1S/C10H11FO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyQLYYIOYEODVXCF-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanylbutanoic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanylbutanoic acid (CID 43420671) is 3-(4-fluorophenyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanylbutanoic acid is CC(CC(=O)O)Sc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)sulfanylbutanoic acid?
The InChIKey is QLYYIOYEODVXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-fluorophenyl)sulfanylbutanoic acid?
3-(4-fluorophenyl)sulfanylbutanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanylbutanoic acid is sourced from PubChem (CID 43420671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).