1,1-dioxo-2H-thiopyran-4-carbonitrile

C6H5NO2S — CID 157227970

IUPAC1,1-dioxo-2H-thiopyran-4-carbonitrile
SMILESN#CC1=CCS(=O)(=O)C=C1
InChIInChI=1S/C6H5NO2S/c7-5-6-1-3-10(8,9)4-2-6/h1-3H,4H2
InChIKeyATTNSRUANBYXMT-UHFFFAOYSA-N
MW155.18 g/mol
LogP0.38
Rot. Bonds

About 1,1-dioxo-2H-thiopyran-4-carbonitrile

1,1-dioxo-2H-thiopyran-4-carbonitrile (PubChem CID 157227970) has the molecular formula C6H5NO2S and a molecular weight of 155.18 g/mol. Its IUPAC name is 1,1-dioxo-2H-thiopyran-4-carbonitrile.

Molecular Properties

Compound Name1,1-dioxo-2H-thiopyran-4-carbonitrile
PubChem CID157227970
Molecular FormulaC6H5NO2S
Molecular Weight155.18 g/mol
Exact Mass155.00
IUPAC Name1,1-dioxo-2H-thiopyran-4-carbonitrile
SMILESN#CC1=CCS(=O)(=O)C=C1
InChIInChI=1S/C6H5NO2S/c7-5-6-1-3-10(8,9)4-2-6/h1-3H,4H2
InChIKeyATTNSRUANBYXMT-UHFFFAOYSA-N
XLogP0.38
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.18
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,1-dioxo-2H-thiopyran-4-carbonitrile 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 1,1-dioxo-2H-thiopyran-4-carbonitrile?
The IUPAC name of 1,1-dioxo-2H-thiopyran-4-carbonitrile (CID 157227970) is 1,1-dioxo-2H-thiopyran-4-carbonitrile.
What is the SMILES notation for 1,1-dioxo-2H-thiopyran-4-carbonitrile?
The canonical SMILES for 1,1-dioxo-2H-thiopyran-4-carbonitrile is N#CC1=CCS(=O)(=O)C=C1.
What is the InChIKey of 1,1-dioxo-2H-thiopyran-4-carbonitrile?
The InChIKey is ATTNSRUANBYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2S/c7-5-6-1-3-10(8,9)4-2-6/h1-3H,4H2.
What are the key properties of 1,1-dioxo-2H-thiopyran-4-carbonitrile?
1,1-dioxo-2H-thiopyran-4-carbonitrile has a molecular weight of 155.18 g/mol, XLogP of 0.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-2H-thiopyran-4-carbonitrile is sourced from PubChem (CID 157227970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).