2-(trifluoromethylsulfanylmethyl)propanedinitrile

C5H3F3N2S — CID 150736968

IUPAC2-(trifluoromethylsulfanylmethyl)propanedinitrile
SMILESN#CC(C#N)CSC(F)(F)F
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)11-3-4(1-9)2-10/h4H,3H2
InChIKeyJTAFBQZWOVQBRS-UHFFFAOYSA-N
MW180.15 g/mol
LogP1.90
Rot. Bonds2

About 2-(trifluoromethylsulfanylmethyl)propanedinitrile

2-(trifluoromethylsulfanylmethyl)propanedinitrile (PubChem CID 150736968) has the molecular formula C5H3F3N2S and a molecular weight of 180.15 g/mol. Its IUPAC name is 2-(trifluoromethylsulfanylmethyl)propanedinitrile.

Molecular Properties

Compound Name2-(trifluoromethylsulfanylmethyl)propanedinitrile
PubChem CID150736968
Molecular FormulaC5H3F3N2S
Molecular Weight180.15 g/mol
Exact Mass180.00
IUPAC Name2-(trifluoromethylsulfanylmethyl)propanedinitrile
SMILESN#CC(C#N)CSC(F)(F)F
InChIInChI=1S/C5H3F3N2S/c6-5(7,8)11-3-4(1-9)2-10/h4H,3H2
InChIKeyJTAFBQZWOVQBRS-UHFFFAOYSA-N
XLogP1.90
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfanylmethyl)propanedinitrile?
The IUPAC name of 2-(trifluoromethylsulfanylmethyl)propanedinitrile (CID 150736968) is 2-(trifluoromethylsulfanylmethyl)propanedinitrile.
What is the SMILES notation for 2-(trifluoromethylsulfanylmethyl)propanedinitrile?
The canonical SMILES for 2-(trifluoromethylsulfanylmethyl)propanedinitrile is N#CC(C#N)CSC(F)(F)F.
What is the InChIKey of 2-(trifluoromethylsulfanylmethyl)propanedinitrile?
The InChIKey is JTAFBQZWOVQBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3F3N2S/c6-5(7,8)11-3-4(1-9)2-10/h4H,3H2.
What are the key properties of 2-(trifluoromethylsulfanylmethyl)propanedinitrile?
2-(trifluoromethylsulfanylmethyl)propanedinitrile has a molecular weight of 180.15 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfanylmethyl)propanedinitrile is sourced from PubChem (CID 150736968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).