3,3,3-trifluoro-2-methylsulfanylpropanenitrile

C4H4F3NS — CID 15655253

IUPAC3,3,3-trifluoro-2-methylsulfanylpropanenitrile
SMILESCSC(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3NS/c1-9-3(2-8)4(5,6)7/h3H,1H3
InChIKeyFCJONIITSWUJBC-UHFFFAOYSA-N
MW155.14 g/mol
LogP1.80
Rot. Bonds1

About 3,3,3-trifluoro-2-methylsulfanylpropanenitrile

3,3,3-trifluoro-2-methylsulfanylpropanenitrile (PubChem CID 15655253) has the molecular formula C4H4F3NS and a molecular weight of 155.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methylsulfanylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methylsulfanylpropanenitrile
PubChem CID15655253
Molecular FormulaC4H4F3NS
Molecular Weight155.14 g/mol
Exact Mass155.00
IUPAC Name3,3,3-trifluoro-2-methylsulfanylpropanenitrile
SMILESCSC(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3NS/c1-9-3(2-8)4(5,6)7/h3H,1H3
InChIKeyFCJONIITSWUJBC-UHFFFAOYSA-N
XLogP1.80
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.14
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methylsulfanylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-methylsulfanylpropanenitrile (CID 15655253) is 3,3,3-trifluoro-2-methylsulfanylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-methylsulfanylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-methylsulfanylpropanenitrile is CSC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methylsulfanylpropanenitrile?
The InChIKey is FCJONIITSWUJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NS/c1-9-3(2-8)4(5,6)7/h3H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methylsulfanylpropanenitrile?
3,3,3-trifluoro-2-methylsulfanylpropanenitrile has a molecular weight of 155.14 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methylsulfanylpropanenitrile is sourced from PubChem (CID 15655253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).