3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

C15H19FO2S — CID 66070736

IUPAC3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(Sc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C15H19FO2S/c1-3-14(4-2)9-15(10-14,13(17)18)19-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyMEVNWBBVNWRVFS-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.34
Rot. Bonds5

About 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid

3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (PubChem CID 66070736) has the molecular formula C15H19FO2S and a molecular weight of 282.38 g/mol. Its IUPAC name is 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
PubChem CID66070736
Molecular FormulaC15H19FO2S
Molecular Weight282.38 g/mol
Exact Mass282.11
IUPAC Name3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid
SMILESCCC1(CC)CC(Sc2ccc(F)cc2)(C(=O)O)C1
InChIInChI=1S/C15H19FO2S/c1-3-14(4-2)9-15(10-14,13(17)18)19-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,18)
InChIKeyMEVNWBBVNWRVFS-UHFFFAOYSA-N
XLogP4.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid (CID 66070736) is 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is CCC1(CC)CC(Sc2ccc(F)cc2)(C(=O)O)C1.
What is the InChIKey of 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is MEVNWBBVNWRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2S/c1-3-14(4-2)9-15(10-14,13(17)18)19-12-7-5-11(16)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,17,18).
What are the key properties of 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid?
3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 282.38 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(4-fluorophenyl)sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 66070736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).