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

C12H18F3NS — CID 116627799

IUPAC4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-10(2)3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h3-8H2,1-2H3
InChIKeyYLZSZBCPJXSDAV-UHFFFAOYSA-N
MW265.34 g/mol
LogP4.74
Rot. Bonds3

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

4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 116627799) has the molecular formula C12H18F3NS and a molecular weight of 265.34 g/mol. Its IUPAC name is 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID116627799
Molecular FormulaC12H18F3NS
Molecular Weight265.34 g/mol
Exact Mass265.11
IUPAC Name4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C12H18F3NS/c1-10(2)3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h3-8H2,1-2H3
InChIKeyYLZSZBCPJXSDAV-UHFFFAOYSA-N
XLogP4.74
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (CID 116627799) is 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is CC1(C)CCC(C#N)(CCSC(F)(F)F)CC1.
What is the InChIKey of 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is YLZSZBCPJXSDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NS/c1-10(2)3-5-11(9-16,6-4-10)7-8-17-12(13,14)15/h3-8H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 265.34 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 116627799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).