2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile

C21H14N2O2S — CID 10089778

IUPAC2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile
SMILESCc1ccc(C2=CC(=C(C#N)C#N)C=C(c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C21H14N2O2S/c1-15-7-9-17(10-8-15)21-12-18(19(13-22)14-23)11-20(26(21,24)25)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyYDOQCPPVNDSSBM-UHFFFAOYSA-N
MW358.42 g/mol
LogP4.15
Rot. Bonds2

About 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile

2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile (PubChem CID 10089778) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile
PubChem CID10089778
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile
SMILESCc1ccc(C2=CC(=C(C#N)C#N)C=C(c3ccccc3)S2(=O)=O)cc1
InChIInChI=1S/C21H14N2O2S/c1-15-7-9-17(10-8-15)21-12-18(19(13-22)14-23)11-20(26(21,24)25)16-5-3-2-4-6-16/h2-12H,1H3
InChIKeyYDOQCPPVNDSSBM-UHFFFAOYSA-N
XLogP4.15
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Benzenesulfonylmethyl)benzonitrile
CID 9548464
5-Methyl-1,1-dioxo-3-phenyl-1,2,3,4-tetrahydro-1lambda~6~-thiine-2,6-dicarbonitrile
CID 2806103
4,4'-Sulfonylbis(benzonitrile)
CID 22963
4-[Bis(benzylsulfonyl)methyl]benzonitrile
CID 325647
(E)-2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 8828251
(E)-2-(benzenesulfonyl)-3-phenylprop-2-enenitrile
CID 821989
3-(4-Ethylphenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
CID 4185636
4-[(Z)-2-(benzenesulfonyl)-2-chloroethenyl]benzonitrile
CID 44593094
4-[(4-Fluorophenyl)methylsulfonylmethyl]benzonitrile
CID 45875322
4-[(E)-2-(benzenesulfonyl)-2-fluoroethenyl]benzonitrile
CID 126557592
4-[Benzenesulfonyl(fluoro)methyl]benzonitrile
CID 134952465
Propanedinitrile, [1-phenyl-2-(phenylsulfonyl)ethylidene]-
CID 555611

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile?
The IUPAC name of 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile (CID 10089778) is 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile?
The canonical SMILES for 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile is Cc1ccc(C2=CC(=C(C#N)C#N)C=C(c3ccccc3)S2(=O)=O)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile?
The InChIKey is YDOQCPPVNDSSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c1-15-7-9-17(10-8-15)21-12-18(19(13-22)14-23)11-20(26(21,24)25)16-5-3-2-4-6-16/h2-12H,1H3.
What are the key properties of 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile?
2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile has a molecular weight of 358.42 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)-1,1-dioxo-6-phenylthiopyran-4-ylidene]propanedinitrile is sourced from PubChem (CID 10089778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).