2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile

C10H5N3S — CID 142499561

IUPAC2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(C(C#N)=C(C#N)C#N)s1
InChIInChI=1S/C10H5N3S/c1-7-2-3-10(14-7)9(6-13)8(4-11)5-12/h2-3H,1H3
InChIKeyFAJLAWBSCOIRKL-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.38
Rot. Bonds1

About 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile

2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 142499561) has the molecular formula C10H5N3S and a molecular weight of 199.24 g/mol. Its IUPAC name is 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
PubChem CID142499561
Molecular FormulaC10H5N3S
Molecular Weight199.24 g/mol
Exact Mass199.02
IUPAC Name2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile
SMILESCc1ccc(C(C#N)=C(C#N)C#N)s1
InChIInChI=1S/C10H5N3S/c1-7-2-3-10(14-7)9(6-13)8(4-11)5-12/h2-3H,1H3
InChIKeyFAJLAWBSCOIRKL-UHFFFAOYSA-N
XLogP2.38
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.38
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-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile (CID 142499561) is 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile is Cc1ccc(C(C#N)=C(C#N)C#N)s1.
What is the InChIKey of 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is FAJLAWBSCOIRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3S/c1-7-2-3-10(14-7)9(6-13)8(4-11)5-12/h2-3H,1H3.
What are the key properties of 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile?
2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 199.24 g/mol, XLogP of 2.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylthiophen-2-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 142499561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).