2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile

C8H3ClN2S — CID 2740505

IUPAC2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C8H3ClN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H
InChIKeyLPCCSTOMSFZWGQ-UHFFFAOYSA-N
MW194.65 g/mol
LogP2.83
Rot. Bonds1

About 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile

2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile (PubChem CID 2740505) has the molecular formula C8H3ClN2S and a molecular weight of 194.65 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile
PubChem CID2740505
Molecular FormulaC8H3ClN2S
Molecular Weight194.65 g/mol
Exact Mass193.97
IUPAC Name2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccc(Cl)s1
InChIInChI=1S/C8H3ClN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H
InChIKeyLPCCSTOMSFZWGQ-UHFFFAOYSA-N
XLogP2.83
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.65
LogP ≤ 52.83
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-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile (CID 2740505) is 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile is N#CC(C#N)=Cc1ccc(Cl)s1.
What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is LPCCSTOMSFZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClN2S/c9-8-2-1-7(12-8)3-6(4-10)5-11/h1-3H.
What are the key properties of 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile?
2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 194.65 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chlorothiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 2740505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).