2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile

C11H6N2O2S — CID 821993

IUPAC2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H6N2O2S/c12-5-8(6-13)10-7-16(14,15)11-4-2-1-3-9(10)11/h1-4H,7H2
InChIKeyMIBIVAHVPBKGES-UHFFFAOYSA-N
MW230.25 g/mol
LogP1.27
Rot. Bonds

About 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile

2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile (PubChem CID 821993) has the molecular formula C11H6N2O2S and a molecular weight of 230.25 g/mol. Its IUPAC name is 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile
PubChem CID821993
Molecular FormulaC11H6N2O2S
Molecular Weight230.25 g/mol
Exact Mass230.01
IUPAC Name2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CS(=O)(=O)c2ccccc21
InChIInChI=1S/C11H6N2O2S/c12-5-8(6-13)10-7-16(14,15)11-4-2-1-3-9(10)11/h1-4H,7H2
InChIKeyMIBIVAHVPBKGES-UHFFFAOYSA-N
XLogP1.27
TPSA81.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.25
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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-1-benzothiophen-3-ylidene)propanedinitrile?
The IUPAC name of 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile (CID 821993) is 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile.
What is the SMILES notation for 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile?
The canonical SMILES for 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile is N#CC(C#N)=C1CS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile?
The InChIKey is MIBIVAHVPBKGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N2O2S/c12-5-8(6-13)10-7-16(14,15)11-4-2-1-3-9(10)11/h1-4H,7H2.
What are the key properties of 2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile?
2-(1,1-dioxo-1-benzothiophen-3-ylidene)propanedinitrile has a molecular weight of 230.25 g/mol, XLogP of 1.27, 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-1-benzothiophen-3-ylidene)propanedinitrile is sourced from PubChem (CID 821993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).