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

C10H8N2OS — CID 88646561

IUPAC2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)S1=O
InChIInChI=1S/C10H8N2OS/c1-7-3-9(10(5-11)6-12)4-8(2)14(7)13/h3-4H,1-2H3
InChIKeyVOJIYDZMOFCJCE-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.90
Rot. Bonds

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

2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile (PubChem CID 88646561) has the molecular formula C10H8N2OS and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile
PubChem CID88646561
Molecular FormulaC10H8N2OS
Molecular Weight204.25 g/mol
Exact Mass204.04
IUPAC Name2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile
SMILESCC1=CC(=C(C#N)C#N)C=C(C)S1=O
InChIInChI=1S/C10H8N2OS/c1-7-3-9(10(5-11)6-12)4-8(2)14(7)13/h3-4H,1-2H3
InChIKeyVOJIYDZMOFCJCE-UHFFFAOYSA-N
XLogP1.90
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile (CID 88646561) is 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile is CC1=CC(=C(C#N)C#N)C=C(C)S1=O.
What is the InChIKey of 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile?
The InChIKey is VOJIYDZMOFCJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2OS/c1-7-3-9(10(5-11)6-12)4-8(2)14(7)13/h3-4H,1-2H3.
What are the key properties of 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile?
2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile has a molecular weight of 204.25 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-1-oxothiopyran-4-ylidene)propanedinitrile is sourced from PubChem (CID 88646561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).