2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile

C12H6N2S2 — CID 2739819

IUPAC2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H
InChIKeyJULWDNGPIOYHSR-UHFFFAOYSA-N
MW242.33 g/mol
LogP3.91
Rot. Bonds2

About 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile

2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile (PubChem CID 2739819) has the molecular formula C12H6N2S2 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile
PubChem CID2739819
Molecular FormulaC12H6N2S2
Molecular Weight242.33 g/mol
Exact Mass242.00
IUPAC Name2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(-c2cccs2)s1
InChIInChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H
InChIKeyJULWDNGPIOYHSR-UHFFFAOYSA-N
XLogP3.91
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.91
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-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile (CID 2739819) is 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(-c2cccs2)s1.
What is the InChIKey of 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is JULWDNGPIOYHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H.
What are the key properties of 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile?
2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 242.33 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 2739819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).