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

C9H6N2S — CID 3728688

IUPAC2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile
SMILESCc1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C9H6N2S/c1-7-2-3-9(12-7)4-8(5-10)6-11/h2-4H,1H3
InChIKeyHUQRFSRAWMSPGM-UHFFFAOYSA-N
MW174.23 g/mol
LogP2.49
Rot. Bonds1

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

2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile (PubChem CID 3728688) has the molecular formula C9H6N2S and a molecular weight of 174.23 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile
PubChem CID3728688
Molecular FormulaC9H6N2S
Molecular Weight174.23 g/mol
Exact Mass174.03
IUPAC Name2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile
SMILESCc1ccc(C=C(C#N)C#N)s1
InChIInChI=1S/C9H6N2S/c1-7-2-3-9(12-7)4-8(5-10)6-11/h2-4H,1H3
InChIKeyHUQRFSRAWMSPGM-UHFFFAOYSA-N
XLogP2.49
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.23
LogP ≤ 52.49
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-[(5-methylthiophen-2-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile (CID 3728688) is 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile is Cc1ccc(C=C(C#N)C#N)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile?
The InChIKey is HUQRFSRAWMSPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2S/c1-7-2-3-9(12-7)4-8(5-10)6-11/h2-4H,1H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile?
2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile has a molecular weight of 174.23 g/mol, XLogP of 2.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methylidene]propanedinitrile is sourced from PubChem (CID 3728688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).