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

C13H20F3NS — CID 116627801

IUPAC4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NS/c1-10(2)11-3-5-12(9-17,6-4-11)7-8-18-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyHQNNAIRRLVWYNL-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.99
Rot. Bonds4

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

4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (PubChem CID 116627801) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
PubChem CID116627801
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
SMILESCC(C)C1CCC(C#N)(CCSC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NS/c1-10(2)11-3-5-12(9-17,6-4-11)7-8-18-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyHQNNAIRRLVWYNL-UHFFFAOYSA-N
XLogP4.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile (CID 116627801) is 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is CC(C)C1CCC(C#N)(CCSC(F)(F)F)CC1.
What is the InChIKey of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
The InChIKey is HQNNAIRRLVWYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-10(2)11-3-5-12(9-17,6-4-11)7-8-18-13(14,15)16/h10-11H,3-8H2,1-2H3.
What are the key properties of 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile?
4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 116627801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).