2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile

C8H12F3NS — CID 116627788

IUPAC2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile
SMILESCCC(C)(C#N)CCSC(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3-5H2,1-2H3
InChIKeyHQNBQEPYCCZDQM-UHFFFAOYSA-N
MW211.25 g/mol
LogP3.57
Rot. Bonds4

About 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile

2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile (PubChem CID 116627788) has the molecular formula C8H12F3NS and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile
PubChem CID116627788
Molecular FormulaC8H12F3NS
Molecular Weight211.25 g/mol
Exact Mass211.06
IUPAC Name2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile
SMILESCCC(C)(C#N)CCSC(F)(F)F
InChIInChI=1S/C8H12F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3-5H2,1-2H3
InChIKeyHQNBQEPYCCZDQM-UHFFFAOYSA-N
XLogP3.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile?
The IUPAC name of 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile (CID 116627788) is 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile.
What is the SMILES notation for 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile?
The canonical SMILES for 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile is CCC(C)(C#N)CCSC(F)(F)F.
What is the InChIKey of 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile?
The InChIKey is HQNBQEPYCCZDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NS/c1-3-7(2,6-12)4-5-13-8(9,10)11/h3-5H2,1-2H3.
What are the key properties of 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile?
2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile has a molecular weight of 211.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-4-(trifluoromethylsulfanyl)butanenitrile is sourced from PubChem (CID 116627788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).