3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile

C15H18FNS — CID 66070790

IUPAC3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(Sc2cccc(F)c2)C1
InChIInChI=1S/C15H18FNS/c1-3-14(4-2)9-15(10-14,11-17)18-13-7-5-6-12(16)8-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPTSPRWZYIBZMEO-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.78
Rot. Bonds4

About 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile

3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile (PubChem CID 66070790) has the molecular formula C15H18FNS and a molecular weight of 263.38 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
PubChem CID66070790
Molecular FormulaC15H18FNS
Molecular Weight263.38 g/mol
Exact Mass263.11
IUPAC Name3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile
SMILESCCC1(CC)CC(C#N)(Sc2cccc(F)c2)C1
InChIInChI=1S/C15H18FNS/c1-3-14(4-2)9-15(10-14,11-17)18-13-7-5-6-12(16)8-13/h5-8H,3-4,9-10H2,1-2H3
InChIKeyPTSPRWZYIBZMEO-UHFFFAOYSA-N
XLogP4.78
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile?
The IUPAC name of 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile (CID 66070790) is 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile.
What is the SMILES notation for 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile?
The canonical SMILES for 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile is CCC1(CC)CC(C#N)(Sc2cccc(F)c2)C1.
What is the InChIKey of 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile?
The InChIKey is PTSPRWZYIBZMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNS/c1-3-14(4-2)9-15(10-14,11-17)18-13-7-5-6-12(16)8-13/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile?
3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile has a molecular weight of 263.38 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-fluorophenyl)sulfanylcyclobutane-1-carbonitrile is sourced from PubChem (CID 66070790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).