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

C22H16FNO2S — CID 54764229

IUPAC1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C22H16FNO2S/c23-15-7-9-20(27-22(21(25)26)10-3-11-22)19(12-15)18-8-6-14(13-24)16-4-1-2-5-17(16)18/h1-2,4-9,12H,3,10-11H2,(H,25,26)
InChIKeyRSSQJIZHUAEXDO-UHFFFAOYSA-N
MW377.44 g/mol
LogP5.62
Rot. Bonds4

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

1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (PubChem CID 54764229) has the molecular formula C22H16FNO2S and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
PubChem CID54764229
Molecular FormulaC22H16FNO2S
Molecular Weight377.44 g/mol
Exact Mass377.09
IUPAC Name1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid
SMILESN#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)c2ccccc12
InChIInChI=1S/C22H16FNO2S/c23-15-7-9-20(27-22(21(25)26)10-3-11-22)19(12-15)18-8-6-14(13-24)16-4-1-2-5-17(16)18/h1-2,4-9,12H,3,10-11H2,(H,25,26)
InChIKeyRSSQJIZHUAEXDO-UHFFFAOYSA-N
XLogP5.62
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.44
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid (CID 54764229) is 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is N#Cc1ccc(-c2cc(F)ccc2SC2(C(=O)O)CCC2)c2ccccc12.
What is the InChIKey of 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
The InChIKey is RSSQJIZHUAEXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FNO2S/c23-15-7-9-20(27-22(21(25)26)10-3-11-22)19(12-15)18-8-6-14(13-24)16-4-1-2-5-17(16)18/h1-2,4-9,12H,3,10-11H2,(H,25,26).
What are the key properties of 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid?
1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyanonaphthalen-1-yl)-4-fluorophenyl]sulfanylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 54764229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).