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

C13H14FNS — CID 43293069

IUPAC2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ccc(F)cc1
InChIInChI=1S/C13H14FNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h5-8,10,13H,1-4H2
InChIKeyCHIKMEIGOPRIMD-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.00
Rot. Bonds2

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

2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile (PubChem CID 43293069) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile
PubChem CID43293069
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Sc1ccc(F)cc1
InChIInChI=1S/C13H14FNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h5-8,10,13H,1-4H2
InChIKeyCHIKMEIGOPRIMD-UHFFFAOYSA-N
XLogP4.00
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile (CID 43293069) is 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile is N#CC1CCCCC1Sc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile?
The InChIKey is CHIKMEIGOPRIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNS/c14-11-5-7-12(8-6-11)16-13-4-2-1-3-10(13)9-15/h5-8,10,13H,1-4H2.
What are the key properties of 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile?
2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile has a molecular weight of 235.33 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).