2,3-dithiophen-2-ylbut-2-enedinitrile

C12H6N2S2 — CID 70535144

IUPAC2,3-dithiophen-2-ylbut-2-enedinitrile
SMILESN#CC(=C(C#N)c1cccs1)c1cccs1
InChIInChI=1S/C12H6N2S2/c13-7-9(11-3-1-5-15-11)10(8-14)12-4-2-6-16-12/h1-6H
InChIKeyIJEJCSZMVPZJNO-UHFFFAOYSA-N
MW242.33 g/mol
LogP3.77
Rot. Bonds2

About 2,3-dithiophen-2-ylbut-2-enedinitrile

2,3-dithiophen-2-ylbut-2-enedinitrile (PubChem CID 70535144) has the molecular formula C12H6N2S2 and a molecular weight of 242.33 g/mol. Its IUPAC name is 2,3-dithiophen-2-ylbut-2-enedinitrile.

Molecular Properties

Compound Name2,3-dithiophen-2-ylbut-2-enedinitrile
PubChem CID70535144
Molecular FormulaC12H6N2S2
Molecular Weight242.33 g/mol
Exact Mass242.00
IUPAC Name2,3-dithiophen-2-ylbut-2-enedinitrile
SMILESN#CC(=C(C#N)c1cccs1)c1cccs1
InChIInChI=1S/C12H6N2S2/c13-7-9(11-3-1-5-15-11)10(8-14)12-4-2-6-16-12/h1-6H
InChIKeyIJEJCSZMVPZJNO-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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 2,3-dithiophen-2-ylbut-2-enedinitrile?
The IUPAC name of 2,3-dithiophen-2-ylbut-2-enedinitrile (CID 70535144) is 2,3-dithiophen-2-ylbut-2-enedinitrile.
What is the SMILES notation for 2,3-dithiophen-2-ylbut-2-enedinitrile?
The canonical SMILES for 2,3-dithiophen-2-ylbut-2-enedinitrile is N#CC(=C(C#N)c1cccs1)c1cccs1.
What is the InChIKey of 2,3-dithiophen-2-ylbut-2-enedinitrile?
The InChIKey is IJEJCSZMVPZJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2S2/c13-7-9(11-3-1-5-15-11)10(8-14)12-4-2-6-16-12/h1-6H.
What are the key properties of 2,3-dithiophen-2-ylbut-2-enedinitrile?
2,3-dithiophen-2-ylbut-2-enedinitrile has a molecular weight of 242.33 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dithiophen-2-ylbut-2-enedinitrile is sourced from PubChem (CID 70535144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).