3-cyclohexylsulfanyl-5-fluorobenzonitrile

C13H14FNS — CID 102818439

IUPAC3-cyclohexylsulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(SC2CCCCC2)c1
InChIInChI=1S/C13H14FNS/c14-11-6-10(9-15)7-13(8-11)16-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyHWGODJQJKHXFFX-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.12
Rot. Bonds2

About 3-cyclohexylsulfanyl-5-fluorobenzonitrile

3-cyclohexylsulfanyl-5-fluorobenzonitrile (PubChem CID 102818439) has the molecular formula C13H14FNS and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-cyclohexylsulfanyl-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-cyclohexylsulfanyl-5-fluorobenzonitrile
PubChem CID102818439
Molecular FormulaC13H14FNS
Molecular Weight235.33 g/mol
Exact Mass235.08
IUPAC Name3-cyclohexylsulfanyl-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(SC2CCCCC2)c1
InChIInChI=1S/C13H14FNS/c14-11-6-10(9-15)7-13(8-11)16-12-4-2-1-3-5-12/h6-8,12H,1-5H2
InChIKeyHWGODJQJKHXFFX-UHFFFAOYSA-N
XLogP4.12
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 ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-cyclohexylsulfanyl-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyclopentylsulfanyl-5-fluorophenyl)methanol
CID 106533898
3-chloro-4-cyclohexylsulfanylbenzonitrile
CID 63538450
3-fluoro-5-(3-methylbutan-2-ylsulfanyl)benzonitrile
CID 107749351
3-fluoro-5-[(2R)-pyrrolidin-2-yl]benzonitrile
CID 66518446
3-(azocan-1-yl)-5-fluorobenzonitrile
CID 102815222
3-(1-cyclohexylpropylamino)-5-fluorobenzonitrile
CID 102816195
3-fluoro-5-iodobenzonitrile
CID 2758988
3-(2-cyclobutylethylamino)-5-fluorobenzonitrile
CID 102817361
3-(1-cyclopentylpyrazol-4-yl)-5-fluorobenzonitrile
CID 172990846
3-cyclopentylsulfanyl-4-[(1S)-1-hydroxyethyl]benzonitrile
CID 113372987
3-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]benzonitrile
CID 102818466
3-fluoro-5-(oxan-2-ylmethylamino)benzonitrile
CID 102815946

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylsulfanyl-5-fluorobenzonitrile?
The IUPAC name of 3-cyclohexylsulfanyl-5-fluorobenzonitrile (CID 102818439) is 3-cyclohexylsulfanyl-5-fluorobenzonitrile.
What is the SMILES notation for 3-cyclohexylsulfanyl-5-fluorobenzonitrile?
The canonical SMILES for 3-cyclohexylsulfanyl-5-fluorobenzonitrile is N#Cc1cc(F)cc(SC2CCCCC2)c1.
What is the InChIKey of 3-cyclohexylsulfanyl-5-fluorobenzonitrile?
The InChIKey is HWGODJQJKHXFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNS/c14-11-6-10(9-15)7-13(8-11)16-12-4-2-1-3-5-12/h6-8,12H,1-5H2.
What are the key properties of 3-cyclohexylsulfanyl-5-fluorobenzonitrile?
3-cyclohexylsulfanyl-5-fluorobenzonitrile has a molecular weight of 235.33 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylsulfanyl-5-fluorobenzonitrile is sourced from PubChem (CID 102818439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).