3-thiophen-3-ylbenzonitrile

C₁₁H₇NS — CID 4130334

About 3-thiophen-3-ylbenzonitrile

3-thiophen-3-ylbenzonitrile (PubChem CID 4130334) has the molecular formula C₁₁H₇NS and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-thiophen-3-ylbenzonitrile.

Molecular Properties

• Compound Name: 3-thiophen-3-ylbenzonitrile
• PubChem CID: 4130334
• Molecular Formula: C₁₁H₇NS
• Molecular Weight: 185.25 g/mol
• Exact Mass: 185.03
• IUPAC Name: 3-thiophen-3-ylbenzonitrile
• SMILES: N#Cc1cccc(-c2ccsc2)c1
• InChI: InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H
• InChIKey: MKZPBPRNMKZQIT-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 23.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	185.25
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-thiophen-3-ylbenzonitrile?

The IUPAC name of 3-thiophen-3-ylbenzonitrile (CID 4130334) is 3-thiophen-3-ylbenzonitrile.

What is the SMILES notation for 3-thiophen-3-ylbenzonitrile?

The canonical SMILES for 3-thiophen-3-ylbenzonitrile is N#Cc1cccc(-c2ccsc2)c1.

What is the InChIKey of 3-thiophen-3-ylbenzonitrile?

The InChIKey is MKZPBPRNMKZQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NS/c12-7-9-2-1-3-10(6-9)11-4-5-13-8-11/h1-6,8H.

What are the key properties of 3-thiophen-3-ylbenzonitrile?

3-thiophen-3-ylbenzonitrile has a molecular weight of 185.25 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-thiophen-3-ylbenzonitrile is sourced from PubChem (CID 4130334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4130334 — identifiers, structure, computed properties (public domain)

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