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

C10H8N2O2S — CID 22899702

IUPAC2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)S(=O)(=O)C(C)=C1
InChIInChI=1S/C10H8N2O2S/c1-7-4-9(10(6-11)12-3)5-8(2)15(7,13)14/h4-5H,1-2H3
InChIKeyJTYVOVPVZRSLHV-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.92
Rot. Bonds

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

2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile (PubChem CID 22899702) 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)-2-isocyanoacetonitrile.

Molecular Properties

Compound Name2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
PubChem CID22899702
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile
SMILES[C-]#[N+]C(C#N)=C1C=C(C)S(=O)(=O)C(C)=C1
InChIInChI=1S/C10H8N2O2S/c1-7-4-9(10(6-11)12-3)5-8(2)15(7,13)14/h4-5H,1-2H3
InChIKeyJTYVOVPVZRSLHV-UHFFFAOYSA-N
XLogP1.92
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The IUPAC name of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile (CID 22899702) is 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile.
What is the SMILES notation for 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The canonical SMILES for 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile is [C-]#[N+]C(C#N)=C1C=C(C)S(=O)(=O)C(C)=C1.
What is the InChIKey of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
The InChIKey is JTYVOVPVZRSLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c1-7-4-9(10(6-11)12-3)5-8(2)15(7,13)14/h4-5H,1-2H3.
What are the key properties of 2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile?
2-(2,6-dimethyl-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile has a molecular weight of 220.25 g/mol, XLogP of 1.92, 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-1,1-dioxothiopyran-4-ylidene)-2-isocyanoacetonitrile is sourced from PubChem (CID 22899702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).