2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile

C12H5N3S3 — CID 10613290

IUPAC2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCSc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1
InChIInChI=1S/C12H5N3S3/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3
InChIKeyZGNOWGCRZIERRD-UHFFFAOYSA-N
MW287.39 g/mol
LogP4.01
Rot. Bonds2

About 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile

2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 10613290) has the molecular formula C12H5N3S3 and a molecular weight of 287.39 g/mol. Its IUPAC name is 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
PubChem CID10613290
Molecular FormulaC12H5N3S3
Molecular Weight287.39 g/mol
Exact Mass286.96
IUPAC Name2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCSc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1
InChIInChI=1S/C12H5N3S3/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3
InChIKeyZGNOWGCRZIERRD-UHFFFAOYSA-N
XLogP4.01
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile (CID 10613290) is 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile is CSc1cc2sc(C(C#N)=C(C#N)C#N)cc2s1.
What is the InChIKey of 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is ZGNOWGCRZIERRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5N3S3/c1-16-12-3-11-10(18-12)2-9(17-11)8(6-15)7(4-13)5-14/h2-3H,1H3.
What are the key properties of 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile?
2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 287.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylsulfanylthieno[3,2-b]thiophen-2-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 10613290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).