2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

C13H20F3NS — CID 59378264

IUPAC2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESCC1(C)CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NS/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyUFMNRKWQVIOCLD-UHFFFAOYSA-N
MW279.37 g/mol
LogP4.78
Rot. Bonds4

About 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile

2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59378264) has the molecular formula C13H20F3NS and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59378264
Molecular FormulaC13H20F3NS
Molecular Weight279.37 g/mol
Exact Mass279.13
IUPAC Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESCC1(C)CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NS/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyUFMNRKWQVIOCLD-UHFFFAOYSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6,6,6-Trifluoro-2-(thian-4-yl)hexanenitrile
CID 58478681
2-Cyclohexyl-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378278
2-(3,3-Difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile
CID 59378286
2-(4-Methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378290
2-(4,4-Dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 67248650
2-Methyl-5-(trifluoromethyl)-2-(3,3,3-trifluoropropylsulfanyl)heptanenitrile
CID 145518316
4-(3,3,3-Trifluoropropylsulfanylmethyl)cyclohexane-1-carbonitrile
CID 145543747
4-[Cyano(3,3,3-trifluoropropylsulfanyl)methyl]cyclohexane-1-carbonitrile
CID 145543775
2-Cyclohexyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedinitrile
CID 24850507
3,3,3-Trifluoro-2-[(3-methylcyclohexyl)sulfanylmethyl]propanenitrile
CID 103371234
4-Propyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
CID 113545408
3-Ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]cyclohexane-1-carbonitrile
CID 113545409

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59378264) is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is CC1(C)CCC(C(C#N)SCCC(F)(F)F)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is UFMNRKWQVIOCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NS/c1-12(2)5-3-10(4-6-12)11(9-17)18-8-7-13(14,15)16/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 279.37 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59378264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).