2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene

C₁₂H₁₇BrS — CID 79323820

About 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene

2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene (PubChem CID 79323820) has the molecular formula C₁₂H₁₇BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene.

Molecular Properties

• Compound Name: 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene
• PubChem CID: 79323820
• Molecular Formula: C₁₂H₁₇BrS
• Molecular Weight: 273.24 g/mol
• Exact Mass: 272.02
• IUPAC Name: 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene
• SMILES: CCc1ccc(C=C(CBr)C(C)C)s1
• InChI: InChI=1S/C12H17BrS/c1-4-11-5-6-12(14-11)7-10(8-13)9(2)3/h5-7,9H,4,8H2,1-3H3
• InChIKey: NDLKXPCIDCBQFP-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	273.24
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?

The IUPAC name of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene (CID 79323820) is 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene.

What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?

The canonical SMILES for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene is CCc1ccc(C=C(CBr)C(C)C)s1.

What is the InChIKey of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?

The InChIKey is NDLKXPCIDCBQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-4-11-5-6-12(14-11)7-10(8-13)9(2)3/h5-7,9H,4,8H2,1-3H3.

What are the key properties of 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene?

2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene has a molecular weight of 273.24 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(bromomethyl)-3-methylbut-1-enyl]-5-ethylthiophene is sourced from PubChem (CID 79323820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 79323820 — identifiers, structure, computed properties (public domain)

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