1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid

C18H14FNO2S — CID 54764227

IUPAC1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H14FNO2S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10H,1,8-9H2,(H,21,22)
InChIKeyODCFITQZHVZWFW-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.46
Rot. Bonds4

About 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid

1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764227) has the molecular formula C18H14FNO2S and a molecular weight of 327.38 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764227
Molecular FormulaC18H14FNO2S
Molecular Weight327.38 g/mol
Exact Mass327.07
IUPAC Name1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H14FNO2S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10H,1,8-9H2,(H,21,22)
InChIKeyODCFITQZHVZWFW-UHFFFAOYSA-N
XLogP4.46
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764227) is 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is ODCFITQZHVZWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO2S/c19-14-6-7-16(23-18(17(21)22)8-1-9-18)15(10-14)13-4-2-12(11-20)3-5-13/h2-7,10H,1,8-9H2,(H,21,22).
What are the key properties of 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanophenyl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).