2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile

C16H20N2O2S — CID 10447772

IUPAC2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C16H20N2O2S/c1-15(2,3)13-7-11(12(9-17)10-18)8-14(16(4,5)6)21(13,19)20/h7-8H,1-6H3
InChIKeyUXXPZKCOVDBDHX-UHFFFAOYSA-N
MW304.42 g/mol
LogP3.62
Rot. Bonds

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

2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile (PubChem CID 10447772) has the molecular formula C16H20N2O2S and a molecular weight of 304.42 g/mol. Its IUPAC name is 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
PubChem CID10447772
Molecular FormulaC16H20N2O2S
Molecular Weight304.42 g/mol
Exact Mass304.12
IUPAC Name2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile
SMILESCC(C)(C)C1=CC(=C(C#N)C#N)C=C(C(C)(C)C)S1(=O)=O
InChIInChI=1S/C16H20N2O2S/c1-15(2,3)13-7-11(12(9-17)10-18)8-14(16(4,5)6)21(13,19)20/h7-8H,1-6H3
InChIKeyUXXPZKCOVDBDHX-UHFFFAOYSA-N
XLogP3.62
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile (CID 10447772) is 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile is CC(C)(C)C1=CC(=C(C#N)C#N)C=C(C(C)(C)C)S1(=O)=O.
What is the InChIKey of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
The InChIKey is UXXPZKCOVDBDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-15(2,3)13-7-11(12(9-17)10-18)8-14(16(4,5)6)21(13,19)20/h7-8H,1-6H3.
What are the key properties of 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile?
2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile has a molecular weight of 304.42 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-ditert-butyl-1,1-dioxothiopyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 10447772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).