4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

C12H18F3NS — CID 116627798

IUPAC4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-2-10-3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h10H,2-8H2,1H3
InChIKeyIJWBQEXFBJMIRE-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.74
Rot. Bonds4

About 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 116627798) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID116627798
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-2-10-3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h10H,2-8H2,1H3
InChIKeyIJWBQEXFBJMIRE-UHFFFAOYSA-N
XLogP4.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (CID 116627798) is 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is CCC1CCC(C#N)(CCSC(F)(F)F)CC1.
What is the InChIKey of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is IJWBQEXFBJMIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-2-10-3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h10H,2-8H2,1H3.
What are the key properties of 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 116627798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).