2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile

C7H10F3NS — CID 147350630

IUPAC2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
SMILESCC(C)(C#N)SCCC(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-6(2,5-11)12-4-3-7(8,9)10/h3-4H2,1-2H3
InChIKeyDFHXDBOVTNMUKH-UHFFFAOYSA-N
MW197.22 g/mol
LogP2.97
Rot. Bonds3

About 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile

2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile (PubChem CID 147350630) has the molecular formula C7H10F3NS and a molecular weight of 197.22 g/mol. Its IUPAC name is 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
PubChem CID147350630
Molecular FormulaC7H10F3NS
Molecular Weight197.22 g/mol
Exact Mass197.05
IUPAC Name2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile
SMILESCC(C)(C#N)SCCC(F)(F)F
InChIInChI=1S/C7H10F3NS/c1-6(2,5-11)12-4-3-7(8,9)10/h3-4H2,1-2H3
InChIKeyDFHXDBOVTNMUKH-UHFFFAOYSA-N
XLogP2.97
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The IUPAC name of 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile (CID 147350630) is 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile.
What is the SMILES notation for 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The canonical SMILES for 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile is CC(C)(C#N)SCCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
The InChIKey is DFHXDBOVTNMUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NS/c1-6(2,5-11)12-4-3-7(8,9)10/h3-4H2,1-2H3.
What are the key properties of 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile?
2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile has a molecular weight of 197.22 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,3,3-trifluoropropylsulfanyl)propanenitrile is sourced from PubChem (CID 147350630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).