2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile

C10H4N2OS — CID 138857495

IUPAC2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC(=O)c2cscc21
InChIInChI=1S/C10H4N2OS/c11-2-6(3-12)7-1-10(13)9-5-14-4-8(7)9/h4-5H,1H2
InChIKeyGBBRGVXKTMQPSL-UHFFFAOYSA-N
MW200.22 g/mol
LogP2.14
Rot. Bonds

About 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile

2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile (PubChem CID 138857495) has the molecular formula C10H4N2OS and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile
PubChem CID138857495
Molecular FormulaC10H4N2OS
Molecular Weight200.22 g/mol
Exact Mass200.00
IUPAC Name2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1CC(=O)c2cscc21
InChIInChI=1S/C10H4N2OS/c11-2-6(3-12)7-1-10(13)9-5-14-4-8(7)9/h4-5H,1H2
InChIKeyGBBRGVXKTMQPSL-UHFFFAOYSA-N
XLogP2.14
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 52.14
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-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile?
The IUPAC name of 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile (CID 138857495) is 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile.
What is the SMILES notation for 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile?
The canonical SMILES for 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile is N#CC(C#N)=C1CC(=O)c2cscc21.
What is the InChIKey of 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile?
The InChIKey is GBBRGVXKTMQPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N2OS/c11-2-6(3-12)7-1-10(13)9-5-14-4-8(7)9/h4-5H,1H2.
What are the key properties of 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile?
2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile has a molecular weight of 200.22 g/mol, XLogP of 2.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxocyclopenta[c]thiophen-6-ylidene)propanedinitrile is sourced from PubChem (CID 138857495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).