3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

C13H15FO2S — CID 66070325

IUPAC3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCC1CC(Sc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C13H15FO2S/c1-2-9-7-13(8-9,12(15)16)17-11-5-3-10(14)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyHUNZDGBPVPAIRB-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.56
Rot. Bonds4

About 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 66070325) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID66070325
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCC1CC(Sc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C13H15FO2S/c1-2-9-7-13(8-9,12(15)16)17-11-5-3-10(14)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,15,16)
InChIKeyHUNZDGBPVPAIRB-UHFFFAOYSA-N
XLogP3.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 66070325) is 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is CCC1CC(Sc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is HUNZDGBPVPAIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c1-2-9-7-13(8-9,12(15)16)17-11-5-3-10(14)4-6-11/h3-6,9H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 254.33 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66070325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).