2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile

C15H13FN2S — CID 169088148

IUPAC2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile
SMILESC=C(c1ccc(F)cc1)C(C#N)(C#N)/C(C)=C/SC
InChIInChI=1S/C15H13FN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-4-6-14(16)7-5-13/h4-8H,2H2,1,3H3/b11-8+
InChIKeyGUYIVZNPBSKMHN-DHZHZOJOSA-N
MW272.35 g/mol
LogP4.14
Rot. Bonds4

About 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile

2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile (PubChem CID 169088148) has the molecular formula C15H13FN2S and a molecular weight of 272.35 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile
PubChem CID169088148
Molecular FormulaC15H13FN2S
Molecular Weight272.35 g/mol
Exact Mass272.08
IUPAC Name2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile
SMILESC=C(c1ccc(F)cc1)C(C#N)(C#N)/C(C)=C/SC
InChIInChI=1S/C15H13FN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-4-6-14(16)7-5-13/h4-8H,2H2,1,3H3/b11-8+
InChIKeyGUYIVZNPBSKMHN-DHZHZOJOSA-N
XLogP4.14
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile?
The IUPAC name of 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile (CID 169088148) is 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile is C=C(c1ccc(F)cc1)C(C#N)(C#N)/C(C)=C/SC.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile?
The InChIKey is GUYIVZNPBSKMHN-DHZHZOJOSA-N. The full InChI is InChI=1S/C15H13FN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-4-6-14(16)7-5-13/h4-8H,2H2,1,3H3/b11-8+.
What are the key properties of 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile?
2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile has a molecular weight of 272.35 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethenyl]-2-[(E)-1-methylsulfanylprop-1-en-2-yl]propanedinitrile is sourced from PubChem (CID 169088148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).