2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile

C7H4N2O2S — CID 154116464

IUPAC2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC=CS1(=O)=O
InChIInChI=1S/C7H4N2O2S/c8-4-6(5-9)7-2-1-3-12(7,10)11/h1,3H,2H2
InChIKeyNWGRMMTXVLUFMR-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.62
Rot. Bonds

About 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile

2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile (PubChem CID 154116464) has the molecular formula C7H4N2O2S and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile
PubChem CID154116464
Molecular FormulaC7H4N2O2S
Molecular Weight180.19 g/mol
Exact Mass180.00
IUPAC Name2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC=CS1(=O)=O
InChIInChI=1S/C7H4N2O2S/c8-4-6(5-9)7-2-1-3-12(7,10)11/h1,3H,2H2
InChIKeyNWGRMMTXVLUFMR-UHFFFAOYSA-N
XLogP0.62
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.62
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-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile?
The IUPAC name of 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile (CID 154116464) is 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile is N#CC(C#N)=C1CC=CS1(=O)=O.
What is the InChIKey of 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile?
The InChIKey is NWGRMMTXVLUFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4N2O2S/c8-4-6(5-9)7-2-1-3-12(7,10)11/h1,3H,2H2.
What are the key properties of 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile?
2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile has a molecular weight of 180.19 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-3H-thiophen-2-ylidene)propanedinitrile is sourced from PubChem (CID 154116464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).