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

C16H14N2OS2 — CID 139074413

IUPAC2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCSC(SC)=C(C=C(C#N)C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS2/c1-11-4-6-13(7-5-11)15(19)14(16(20-2)21-3)8-12(9-17)10-18/h4-8H,1-3H3
InChIKeyJOXSFOVKEOGNBA-UHFFFAOYSA-N
MW314.44 g/mol
LogP4.09
Rot. Bonds5

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

2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (PubChem CID 139074413) has the molecular formula C16H14N2OS2 and a molecular weight of 314.44 g/mol. Its IUPAC name is 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
PubChem CID139074413
Molecular FormulaC16H14N2OS2
Molecular Weight314.44 g/mol
Exact Mass314.05
IUPAC Name2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile
SMILESCSC(SC)=C(C=C(C#N)C#N)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H14N2OS2/c1-11-4-6-13(7-5-11)15(19)14(16(20-2)21-3)8-12(9-17)10-18/h4-8H,1-3H3
InChIKeyJOXSFOVKEOGNBA-UHFFFAOYSA-N
XLogP4.09
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 12735895
(Z)-2-(4-methylbenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 44725770
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
1-(4-methylphenyl)-3,3-bis(methylsulfanyl)-2-phenylselanylprop-2-en-1-one
CID 122370955
2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 141246400
cyano 3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 174971130
(Z)-1,2,3,4-tetrakis(4-methylphenyl)but-2-ene-1,4-dione
CID 12516207
(E)-2-(4-fluorobenzoyl)-3-(4-methylphenyl)prop-2-enenitrile
CID 9337914
2-diethoxyphosphoryl-1-(4-methylphenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one
CID 135005313
acetonitrile;4-methylbenzoic acid
CID 174694292
3-hydroxy-1-(4-methylphenyl)propane-1,2-dione
CID 126455188
4-hydroxy-1,4-bis(4-methylphenyl)but-3-ene-1,2-dione
CID 884327

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile (CID 139074413) is 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is CSC(SC)=C(C=C(C#N)C#N)C(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
The InChIKey is JOXSFOVKEOGNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS2/c1-11-4-6-13(7-5-11)15(19)14(16(20-2)21-3)8-12(9-17)10-18/h4-8H,1-3H3.
What are the key properties of 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile?
2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile has a molecular weight of 314.44 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 139074413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).