2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

C15H14N2OS2 — CID 2724612

IUPAC2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(C=C(SC)SC)=C(C#N)C#N)cc1
InChIInChI=1S/C15H14N2OS2/c1-18-13-6-4-11(5-7-13)14(12(9-16)10-17)8-15(19-2)20-3/h4-8H,1-3H3
InChIKeyWVABQQMDNXREEH-UHFFFAOYSA-N
MW302.42 g/mol
LogP4.06
Rot. Bonds5

About 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile

2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (PubChem CID 2724612) has the molecular formula C15H14N2OS2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
PubChem CID2724612
Molecular FormulaC15H14N2OS2
Molecular Weight302.42 g/mol
Exact Mass302.05
IUPAC Name2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCOc1ccc(C(C=C(SC)SC)=C(C#N)C#N)cc1
InChIInChI=1S/C15H14N2OS2/c1-18-13-6-4-11(5-7-13)14(12(9-16)10-17)8-15(19-2)20-3/h4-8H,1-3H3
InChIKeyWVABQQMDNXREEH-UHFFFAOYSA-N
XLogP4.06
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-2,5-bis(4-methoxyphenyl)hexa-1,3,5-triene-1,1,6,6-tetracarbonitrile
CID 102136285
2-[(E)-3-(dimethylamino)-1-(4-methoxyphenyl)prop-2-enylidene]propanedinitrile
CID 6075453
2-[2-chloro-1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
CID 4167031
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
(E)-3-(2,6-dichlorophenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 22302618
1-(4-methoxyphenyl)-2,2-bis(methylsulfanyl)ethenol
CID 10444427
dimethyl (E)-2-[2,2-dicyano-1-(4-methoxyphenyl)ethenyl]but-2-enedioate
CID 11347952
2-[[(4-methoxyphenyl)methylamino]-methylsulfanylmethylidene]propanedinitrile
CID 19610575
(E)-3-(4-methoxyanilino)-1-(4-methoxyphenyl)-3-methylsulfanylprop-2-ene-1-thione
CID 11348532
5-(4-methoxyphenyl)-1,1-bis(methylsulfanyl)penta-1,4-dien-3-one
CID 71326301

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (CID 2724612) is 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is COc1ccc(C(C=C(SC)SC)=C(C#N)C#N)cc1.
What is the InChIKey of 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The InChIKey is WVABQQMDNXREEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2/c1-18-13-6-4-11(5-7-13)14(12(9-16)10-17)8-15(19-2)20-3/h4-8H,1-3H3.
What are the key properties of 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile has a molecular weight of 302.42 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-methoxyphenyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2724612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).