2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile

C12H12N2O2S — CID 24977477

IUPAC2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile
SMILESCC1=C(C#N)C(C#N)=C(C)S(=O)(=O)C(C)=C1C
InChIInChI=1S/C12H12N2O2S/c1-7-8(2)11(5-13)12(6-14)10(4)17(15,16)9(7)3/h1-4H3
InChIKeyWTWGIRQIVPEEHD-UHFFFAOYSA-N
MW248.31 g/mol
LogP2.35
Rot. Bonds

About 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile

2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile (PubChem CID 24977477) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile.

Molecular Properties

Compound Name2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile
PubChem CID24977477
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile
SMILESCC1=C(C#N)C(C#N)=C(C)S(=O)(=O)C(C)=C1C
InChIInChI=1S/C12H12N2O2S/c1-7-8(2)11(5-13)12(6-14)10(4)17(15,16)9(7)3/h1-4H3
InChIKeyWTWGIRQIVPEEHD-UHFFFAOYSA-N
XLogP2.35
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile?
The IUPAC name of 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile (CID 24977477) is 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile.
What is the SMILES notation for 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile?
The canonical SMILES for 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile is CC1=C(C#N)C(C#N)=C(C)S(=O)(=O)C(C)=C1C.
What is the InChIKey of 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile?
The InChIKey is WTWGIRQIVPEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-7-8(2)11(5-13)12(6-14)10(4)17(15,16)9(7)3/h1-4H3.
What are the key properties of 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile?
2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile has a molecular weight of 248.31 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,7-tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile is sourced from PubChem (CID 24977477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).