1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile

C14H16FNS — CID 66071971

IUPAC1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(Sc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNS/c1-2-3-11-8-14(9-11,10-16)17-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyPVJLJQSCJQFNEU-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.39
Rot. Bonds4

About 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile

1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile (PubChem CID 66071971) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
PubChem CID66071971
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC Name1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile
SMILESCCCC1CC(C#N)(Sc2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNS/c1-2-3-11-8-14(9-11,10-16)17-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-9H2,1H3
InChIKeyPVJLJQSCJQFNEU-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The IUPAC name of 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile (CID 66071971) is 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile.
What is the SMILES notation for 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The canonical SMILES for 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile is CCCC1CC(C#N)(Sc2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
The InChIKey is PVJLJQSCJQFNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNS/c1-2-3-11-8-14(9-11,10-16)17-13-6-4-12(15)5-7-13/h4-7,11H,2-3,8-9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile?
1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile has a molecular weight of 249.35 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfanyl-3-propylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66071971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).