2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile

C₁₀H₆ClNS₂ — CID 130956721

About 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile

2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile (PubChem CID 130956721) has the molecular formula C₁₀H₆ClNS₂ and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile.

Molecular Properties

• Compound Name: 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
• PubChem CID: 130956721
• Molecular Formula: C₁₀H₆ClNS₂
• Molecular Weight: 239.75 g/mol
• Exact Mass: 238.96
• IUPAC Name: 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile
• SMILES: N#CCc1c(S)cc(Cl)c2ccsc12
• InChI: InChI=1S/C10H6ClNS2/c11-8-5-9(13)7(1-3-12)10-6(8)2-4-14-10/h2,4-5,13H,1H2
• InChIKey: PSKYVTQTIDCKMM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 23.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	239.75
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile?

The IUPAC name of 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile (CID 130956721) is 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile.

What is the SMILES notation for 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile?

The canonical SMILES for 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile is N#CCc1c(S)cc(Cl)c2ccsc12.

What is the InChIKey of 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile?

The InChIKey is PSKYVTQTIDCKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClNS2/c11-8-5-9(13)7(1-3-12)10-6(8)2-4-14-10/h2,4-5,13H,1H2.

What are the key properties of 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile?

2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile has a molecular weight of 239.75 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chloro-6-sulfanyl-1-benzothiophen-7-yl)acetonitrile is sourced from PubChem (CID 130956721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130956721 — identifiers, structure, computed properties (public domain)

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