2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile

C16H13F3N2S — CID 175456772

IUPAC2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile
SMILESC=C(c1ccc(C(F)(F)F)cc1)C(C#N)(C#N)C(C)=CSC
InChIInChI=1S/C16H13F3N2S/c1-11(8-22-3)15(9-20,10-21)12(2)13-4-6-14(7-5-13)16(17,18)19/h4-8H,2H2,1,3H3
InChIKeyULRKKLWDGRQJHK-UHFFFAOYSA-N
MW322.36 g/mol
LogP5.02
Rot. Bonds4

About 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile

2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile (PubChem CID 175456772) has the molecular formula C16H13F3N2S and a molecular weight of 322.36 g/mol. Its IUPAC name is 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile.

Molecular Properties

Compound Name2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile
PubChem CID175456772
Molecular FormulaC16H13F3N2S
Molecular Weight322.36 g/mol
Exact Mass322.08
IUPAC Name2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile
SMILESC=C(c1ccc(C(F)(F)F)cc1)C(C#N)(C#N)C(C)=CSC
InChIInChI=1S/C16H13F3N2S/c1-11(8-22-3)15(9-20,10-21)12(2)13-4-6-14(7-5-13)16(17,18)19/h4-8H,2H2,1,3H3
InChIKeyULRKKLWDGRQJHK-UHFFFAOYSA-N
XLogP5.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile?
The IUPAC name of 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile (CID 175456772) is 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile.
What is the SMILES notation for 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile?
The canonical SMILES for 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile is C=C(c1ccc(C(F)(F)F)cc1)C(C#N)(C#N)C(C)=CSC.
What is the InChIKey of 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile?
The InChIKey is ULRKKLWDGRQJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2S/c1-11(8-22-3)15(9-20,10-21)12(2)13-4-6-14(7-5-13)16(17,18)19/h4-8H,2H2,1,3H3.
What are the key properties of 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile?
2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile has a molecular weight of 322.36 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanylprop-1-en-2-yl)-2-[1-[4-(trifluoromethyl)phenyl]ethenyl]propanedinitrile is sourced from PubChem (CID 175456772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).