5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

C14H12N2O2S — CID 2806103

IUPAC5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1
InChIInChI=1S/C14H12N2O2S/c1-10-7-12(11-5-3-2-4-6-11)14(9-16)19(17,18)13(10)8-15/h2-6,12,14H,7H2,1H3
InChIKeyPCVREDVFJBIXPK-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.28
Rot. Bonds1

About 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile

5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (PubChem CID 2806103) has the molecular formula C14H12N2O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.

Molecular Properties

Compound Name5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
PubChem CID2806103
Molecular FormulaC14H12N2O2S
Molecular Weight272.33 g/mol
Exact Mass272.06
IUPAC Name5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
SMILESCC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1
InChIInChI=1S/C14H12N2O2S/c1-10-7-12(11-5-3-2-4-6-11)14(9-16)19(17,18)13(10)8-15/h2-6,12,14H,7H2,1H3
InChIKeyPCVREDVFJBIXPK-UHFFFAOYSA-N
XLogP2.28
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The IUPAC name of 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile (CID 2806103) is 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile.
What is the SMILES notation for 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The canonical SMILES for 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is CC1=C(C#N)S(=O)(=O)C(C#N)C(c2ccccc2)C1.
What is the InChIKey of 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
The InChIKey is PCVREDVFJBIXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S/c1-10-7-12(11-5-3-2-4-6-11)14(9-16)19(17,18)13(10)8-15/h2-6,12,14H,7H2,1H3.
What are the key properties of 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile?
5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile has a molecular weight of 272.33 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,1-dioxo-3-phenyl-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile is sourced from PubChem (CID 2806103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).