2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile

C15H13ClN2S — CID 175456777

IUPAC2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile
SMILESC=C(c1cccc(Cl)c1)C(C#N)(C#N)C(C)=CSC
InChIInChI=1S/C15H13ClN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-5-4-6-14(16)7-13/h4-8H,2H2,1,3H3
InChIKeySJEXLIZWJQBRBN-UHFFFAOYSA-N
MW288.80 g/mol
LogP4.65
Rot. Bonds4

About 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile

2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile (PubChem CID 175456777) has the molecular formula C15H13ClN2S and a molecular weight of 288.80 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile
PubChem CID175456777
Molecular FormulaC15H13ClN2S
Molecular Weight288.80 g/mol
Exact Mass288.05
IUPAC Name2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile
SMILESC=C(c1cccc(Cl)c1)C(C#N)(C#N)C(C)=CSC
InChIInChI=1S/C15H13ClN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-5-4-6-14(16)7-13/h4-8H,2H2,1,3H3
InChIKeySJEXLIZWJQBRBN-UHFFFAOYSA-N
XLogP4.65
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)-2-methylbut-3-en-2-ol
CID 135085879
2-(3-chlorophenyl)prop-2-enenitrile
CID 21447869
1-chloro-3-[(2E)-4-methylpenta-2,4-dien-2-yl]benzene
CID 143764224
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768
3-chloro-3-(3-chlorophenyl)-2-methylprop-2-enenitrile
CID 76922289
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
3-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]benzonitrile
CID 89247823
1-(3-chlorophenyl)ethenamine
CID 144912576
1-(3-chlorophenyl)ethanethione
CID 89040141
1-(3-chlorophenyl)ethanimine;hydrate
CID 162337384
(2Z)-2-[amino-(3-chlorophenyl)methylidene]-3-oxobutanenitrile
CID 134988554
(E)-2,3-bis(3-chlorophenyl)prop-2-enenitrile
CID 696997

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile?
The IUPAC name of 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile (CID 175456777) is 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile is C=C(c1cccc(Cl)c1)C(C#N)(C#N)C(C)=CSC.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile?
The InChIKey is SJEXLIZWJQBRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2S/c1-11(8-19-3)15(9-17,10-18)12(2)13-5-4-6-14(16)7-13/h4-8H,2H2,1,3H3.
What are the key properties of 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile?
2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile has a molecular weight of 288.80 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethenyl]-2-(1-methylsulfanylprop-1-en-2-yl)propanedinitrile is sourced from PubChem (CID 175456777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).