4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile

C6H8F3NS — CID 123770431

IUPAC4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile
SMILESCSC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-5(4-10,11-2)3-6(7,8)9/h3H2,1-2H3
InChIKeySWVVVKHMUVYFEI-UHFFFAOYSA-N
MW183.20 g/mol
LogP2.58
Rot. Bonds2

About 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile

4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile (PubChem CID 123770431) has the molecular formula C6H8F3NS and a molecular weight of 183.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile
PubChem CID123770431
Molecular FormulaC6H8F3NS
Molecular Weight183.20 g/mol
Exact Mass183.03
IUPAC Name4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile
SMILESCSC(C)(C#N)CC(F)(F)F
InChIInChI=1S/C6H8F3NS/c1-5(4-10,11-2)3-6(7,8)9/h3H2,1-2H3
InChIKeySWVVVKHMUVYFEI-UHFFFAOYSA-N
XLogP2.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile?
The IUPAC name of 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile (CID 123770431) is 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile is CSC(C)(C#N)CC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile?
The InChIKey is SWVVVKHMUVYFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3NS/c1-5(4-10,11-2)3-6(7,8)9/h3H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile?
4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile has a molecular weight of 183.20 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-2-methylsulfanylbutanenitrile is sourced from PubChem (CID 123770431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).