2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile

C10H8N2O2S — CID 10036396

IUPAC2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)S1(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-9(10(5-11)6-12)4-8(2)15(7,13)14/h3-4H,1-2H3
InChIKeyQYMVCBWCWBVJAV-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.57
Rot. Bonds

About 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile

2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile (PubChem CID 10036396) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
PubChem CID10036396
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)S1(=O)=O
InChIInChI=1S/C10H8N2O2S/c1-7-3-9(10(5-11)6-12)4-8(2)15(7,13)14/h3-4H,1-2H3
InChIKeyQYMVCBWCWBVJAV-UHFFFAOYSA-N
XLogP1.57
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.57
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

(3E)-3-fluoro-2-methylidene-5-methylsulfonylhexa-3,5-dienenitrile
CID 118396461
2-(2,6-Ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
CID 10447772
2-(2,6-Dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
CID 22899702
2,6-Dimethyl-4-methylidene-1,1-dioxothiopyran-3,5-dicarbonitrile
CID 70413338
2-(2,6-Dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile
CID 88646561
(2E)-2-ethenyl-4-methylsulfonylpenta-2,4-dienenitrile
CID 122468637
(3E)-2-methylidene-3-propylsulfonylhexa-3,5-dienenitrile
CID 142853679
2,5,6,7-Tetramethyl-1,1-dioxothiepine-3,4-dicarbonitrile
CID 24977477

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile (CID 10036396) is 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)S1(=O)=O.
What is the InChIKey of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The InChIKey is QYMVCBWCWBVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-3-9(10(5-11)6-12)4-8(2)15(7,13)14/h3-4H,1-2H3.
What are the key properties of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile has a molecular weight of 220.25 g/mol, XLogP of 1.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 10036396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).