3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

C11H16F3NS — CID 116627790

IUPAC3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(CCSC(F)(F)F)C1
InChIInChI=1S/C11H16F3NS/c1-9-3-2-4-10(7-9,8-15)5-6-16-11(12,13)14/h9H,2-7H2,1H3
InChIKeyHGVLGMCPOSHBFE-UHFFFAOYSA-N
MW251.32 g/mol
LogP4.35
Rot. Bonds3

About 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile

3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 116627790) has the molecular formula C11H16F3NS and a molecular weight of 251.32 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID116627790
Molecular FormulaC11H16F3NS
Molecular Weight251.32 g/mol
Exact Mass251.10
IUPAC Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(CCSC(F)(F)F)C1
InChIInChI=1S/C11H16F3NS/c1-9-3-2-4-10(7-9,8-15)5-6-16-11(12,13)14/h9H,2-7H2,1H3
InChIKeyHGVLGMCPOSHBFE-UHFFFAOYSA-N
XLogP4.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (CID 116627790) is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is CC1CCCC(C#N)(CCSC(F)(F)F)C1.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is HGVLGMCPOSHBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3NS/c1-9-3-2-4-10(7-9,8-15)5-6-16-11(12,13)14/h9H,2-7H2,1H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 251.32 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 116627790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).