2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile

C16H20FNS — CID 43293076

IUPAC2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNS/c1-2-3-12-4-5-13(11-18)16(10-12)19-15-8-6-14(17)7-9-15/h6-9,12-13,16H,2-5,10H2,1H3
InChIKeyHGMOMXOMKNPDIO-UHFFFAOYSA-N
MW277.41 g/mol
LogP5.03
Rot. Bonds4

About 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile

2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile (PubChem CID 43293076) has the molecular formula C16H20FNS and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile
PubChem CID43293076
Molecular FormulaC16H20FNS
Molecular Weight277.41 g/mol
Exact Mass277.13
IUPAC Name2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile
SMILESCCCC1CCC(C#N)C(Sc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNS/c1-2-3-12-4-5-13(11-18)16(10-12)19-15-8-6-14(17)7-9-15/h6-9,12-13,16H,2-5,10H2,1H3
InChIKeyHGMOMXOMKNPDIO-UHFFFAOYSA-N
XLogP5.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile (CID 43293076) is 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile is CCCC1CCC(C#N)C(Sc2ccc(F)cc2)C1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile?
The InChIKey is HGMOMXOMKNPDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNS/c1-2-3-12-4-5-13(11-18)16(10-12)19-15-8-6-14(17)7-9-15/h6-9,12-13,16H,2-5,10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile?
2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile has a molecular weight of 277.41 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-4-propylcyclohexane-1-carbonitrile is sourced from PubChem (CID 43293076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).