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

C18H15NO2S — CID 54764149

IUPAC1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H15NO2S/c19-12-13-6-8-14(9-7-13)15-4-1-2-5-16(15)22-18(17(20)21)10-3-11-18/h1-2,4-9H,3,10-11H2,(H,20,21)
InChIKeyOIUDKQVKWFCUKR-UHFFFAOYSA-N
MW309.39 g/mol
LogP4.32
Rot. Bonds4

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

1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764149) has the molecular formula C18H15NO2S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764149
Molecular FormulaC18H15NO2S
Molecular Weight309.39 g/mol
Exact Mass309.08
IUPAC Name1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1
InChIInChI=1S/C18H15NO2S/c19-12-13-6-8-14(9-7-13)15-4-1-2-5-16(15)22-18(17(20)21)10-3-11-18/h1-2,4-9H,3,10-11H2,(H,20,21)
InChIKeyOIUDKQVKWFCUKR-UHFFFAOYSA-N
XLogP4.32
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 54.32
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)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764149) is 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid is N#Cc1ccc(-c2ccccc2SC2(C(=O)O)CCC2)cc1.
What is the InChIKey of 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is OIUDKQVKWFCUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2S/c19-12-13-6-8-14(9-7-13)15-4-1-2-5-16(15)22-18(17(20)21)10-3-11-18/h1-2,4-9H,3,10-11H2,(H,20,21).
What are the key properties of 1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[2-(4-cyanophenyl)phenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 4.32, 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)phenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).