1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile

C19H16N2O2S — CID 15154109

IUPAC1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)CS(=O)(=O)CC1c1ccccc1
InChIInChI=1S/C19H16N2O2S/c20-13-19(14-21)17(15-7-3-1-4-8-15)11-24(22,23)12-18(19)16-9-5-2-6-10-16/h1-10,17-18H,11-12H2
InChIKeyKNGIGNGORUAJLY-UHFFFAOYSA-N
MW336.42 g/mol
LogP3.02
Rot. Bonds2

About 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile

1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile (PubChem CID 15154109) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile.

Molecular Properties

Compound Name1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile
PubChem CID15154109
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile
SMILESN#CC1(C#N)C(c2ccccc2)CS(=O)(=O)CC1c1ccccc1
InChIInChI=1S/C19H16N2O2S/c20-13-19(14-21)17(15-7-3-1-4-8-15)11-24(22,23)12-18(19)16-9-5-2-6-10-16/h1-10,17-18H,11-12H2
InChIKeyKNGIGNGORUAJLY-UHFFFAOYSA-N
XLogP3.02
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile?
The IUPAC name of 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile (CID 15154109) is 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile.
What is the SMILES notation for 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile?
The canonical SMILES for 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile is N#CC1(C#N)C(c2ccccc2)CS(=O)(=O)CC1c1ccccc1.
What is the InChIKey of 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile?
The InChIKey is KNGIGNGORUAJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c20-13-19(14-21)17(15-7-3-1-4-8-15)11-24(22,23)12-18(19)16-9-5-2-6-10-16/h1-10,17-18H,11-12H2.
What are the key properties of 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile?
1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile has a molecular weight of 336.42 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,5-diphenylthiane-4,4-dicarbonitrile is sourced from PubChem (CID 15154109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).