2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile

C8H2Cl2N2S — CID 131048965

IUPAC2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Cl)sc1Cl
InChIInChI=1S/C8H2Cl2N2S/c9-7-2-6(8(10)13-7)1-5(3-11)4-12/h1-2H
InChIKeyXMWUYDQZLAAQEX-UHFFFAOYSA-N
MW229.09 g/mol
LogP3.49
Rot. Bonds1

About 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile

2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile (PubChem CID 131048965) has the molecular formula C8H2Cl2N2S and a molecular weight of 229.09 g/mol. Its IUPAC name is 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile
PubChem CID131048965
Molecular FormulaC8H2Cl2N2S
Molecular Weight229.09 g/mol
Exact Mass227.93
IUPAC Name2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cc(Cl)sc1Cl
InChIInChI=1S/C8H2Cl2N2S/c9-7-2-6(8(10)13-7)1-5(3-11)4-12/h1-2H
InChIKeyXMWUYDQZLAAQEX-UHFFFAOYSA-N
XLogP3.49
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.09
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile (CID 131048965) is 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1cc(Cl)sc1Cl.
What is the InChIKey of 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile?
The InChIKey is XMWUYDQZLAAQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2Cl2N2S/c9-7-2-6(8(10)13-7)1-5(3-11)4-12/h1-2H.
What are the key properties of 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile?
2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile has a molecular weight of 229.09 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorothiophen-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 131048965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).