3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid

C10H11FO2S — CID 43538143

IUPAC3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H11FO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyIVJVOKXHGHSVSE-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.64
Rot. Bonds4

About 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid

3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid (PubChem CID 43538143) has the molecular formula C10H11FO2S and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
PubChem CID43538143
Molecular FormulaC10H11FO2S
Molecular Weight214.26 g/mol
Exact Mass214.05
IUPAC Name3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C10H11FO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKeyIVJVOKXHGHSVSE-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The IUPAC name of 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid (CID 43538143) is 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid is CC(CSc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
The InChIKey is IVJVOKXHGHSVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO2S/c1-7(10(12)13)6-14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13).
What are the key properties of 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid?
3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 43538143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).