1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid

C12H13FO2S — CID 84800527

IUPAC1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCSc2ccccc2F)CC1
InChIInChI=1S/C12H13FO2S/c13-9-3-1-2-4-10(9)16-8-7-12(5-6-12)11(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyBQVKGDOROQZDOS-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.17
Rot. Bonds5

About 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid

1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid (PubChem CID 84800527) has the molecular formula C12H13FO2S and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid
PubChem CID84800527
Molecular FormulaC12H13FO2S
Molecular Weight240.30 g/mol
Exact Mass240.06
IUPAC Name1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CCSc2ccccc2F)CC1
InChIInChI=1S/C12H13FO2S/c13-9-3-1-2-4-10(9)16-8-7-12(5-6-12)11(14)15/h1-4H,5-8H2,(H,14,15)
InChIKeyBQVKGDOROQZDOS-UHFFFAOYSA-N
XLogP3.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid (CID 84800527) is 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CCSc2ccccc2F)CC1.
What is the InChIKey of 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid?
The InChIKey is BQVKGDOROQZDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2S/c13-9-3-1-2-4-10(9)16-8-7-12(5-6-12)11(14)15/h1-4H,5-8H2,(H,14,15).
What are the key properties of 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid?
1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)sulfanylethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 84800527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).