3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile

C21H20N2O2S — CID 15154110

IUPAC3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile
SMILESCc1ccc(C2CS(=O)(=O)CC(c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-3-7-17(8-4-15)19-11-26(24,25)12-20(21(19,13-22)14-23)18-9-5-16(2)6-10-18/h3-10,19-20H,11-12H2,1-2H3
InChIKeyZVGVUQGJPZSHQO-UHFFFAOYSA-N
MW364.47 g/mol
LogP3.63
Rot. Bonds2

About 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile

3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile (PubChem CID 15154110) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile.

Molecular Properties

Compound Name3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile
PubChem CID15154110
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile
SMILESCc1ccc(C2CS(=O)(=O)CC(c3ccc(C)cc3)C2(C#N)C#N)cc1
InChIInChI=1S/C21H20N2O2S/c1-15-3-7-17(8-4-15)19-11-26(24,25)12-20(21(19,13-22)14-23)18-9-5-16(2)6-10-18/h3-10,19-20H,11-12H2,1-2H3
InChIKeyZVGVUQGJPZSHQO-UHFFFAOYSA-N
XLogP3.63
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile?
The IUPAC name of 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile (CID 15154110) is 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile.
What is the SMILES notation for 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile?
The canonical SMILES for 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile is Cc1ccc(C2CS(=O)(=O)CC(c3ccc(C)cc3)C2(C#N)C#N)cc1.
What is the InChIKey of 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile?
The InChIKey is ZVGVUQGJPZSHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c1-15-3-7-17(8-4-15)19-11-26(24,25)12-20(21(19,13-22)14-23)18-9-5-16(2)6-10-18/h3-10,19-20H,11-12H2,1-2H3.
What are the key properties of 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile?
3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile has a molecular weight of 364.47 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(4-methylphenyl)-1,1-dioxothiane-4,4-dicarbonitrile is sourced from PubChem (CID 15154110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).