2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile

C14H16FNS — CID 43293074

IUPAC2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccc(F)cc1
InChIInChI=1S/C14H16FNS/c15-12-6-8-13(9-7-12)17-14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2
InChIKeyLYJLGSHXQSDHID-UHFFFAOYSA-N
MW249.35 g/mol
LogP4.39
Rot. Bonds2

About 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile

2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile (PubChem CID 43293074) has the molecular formula C14H16FNS and a molecular weight of 249.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile
PubChem CID43293074
Molecular FormulaC14H16FNS
Molecular Weight249.35 g/mol
Exact Mass249.10
IUPAC Name2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1Sc1ccc(F)cc1
InChIInChI=1S/C14H16FNS/c15-12-6-8-13(9-7-12)17-14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2
InChIKeyLYJLGSHXQSDHID-UHFFFAOYSA-N
XLogP4.39
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile (CID 43293074) is 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile is N#CC1CCCCCC1Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile?
The InChIKey is LYJLGSHXQSDHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNS/c15-12-6-8-13(9-7-12)17-14-5-3-1-2-4-11(14)10-16/h6-9,11,14H,1-5H2.
What are the key properties of 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile?
2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile has a molecular weight of 249.35 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylcycloheptane-1-carbonitrile is sourced from PubChem (CID 43293074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).