2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene

C₁₃H₁₇ClS — CID 107383981

About 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene

2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene (PubChem CID 107383981) has the molecular formula C₁₃H₁₇ClS and a molecular weight of 240.80 g/mol. Its IUPAC name is 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene.

Molecular Properties

• Compound Name: 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
• PubChem CID: 107383981
• Molecular Formula: C₁₃H₁₇ClS
• Molecular Weight: 240.80 g/mol
• Exact Mass: 240.07
• IUPAC Name: 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene
• SMILES: ClC1C=C(CCc2cccs2)CCCC1
• InChI: InChI=1S/C13H17ClS/c14-12-5-2-1-4-11(10-12)7-8-13-6-3-9-15-13/h3,6,9-10,12H,1-2,4-5,7-8H2
• InChIKey: IWDGLDCFAASPMQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.80
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?

The IUPAC name of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene (CID 107383981) is 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene.

What is the SMILES notation for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?

The canonical SMILES for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene is ClC1C=C(CCc2cccs2)CCCC1.

What is the InChIKey of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?

The InChIKey is IWDGLDCFAASPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClS/c14-12-5-2-1-4-11(10-12)7-8-13-6-3-9-15-13/h3,6,9-10,12H,1-2,4-5,7-8H2.

What are the key properties of 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene?

2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene has a molecular weight of 240.80 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-chlorocyclohepten-1-yl)ethyl]thiophene is sourced from PubChem (CID 107383981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107383981 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.