3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene

C15H21BrS — CID 79226401

IUPAC3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
SMILESCCCC(C)(CBr)CC1CSc2ccccc21
InChIInChI=1S/C15H21BrS/c1-3-8-15(2,11-16)9-12-10-17-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFVUHYIVFYZVIED-UHFFFAOYSA-N
MW313.30 g/mol
LogP5.47
Rot. Bonds5

About 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene

3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79226401) has the molecular formula C15H21BrS and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
PubChem CID79226401
Molecular FormulaC15H21BrS
Molecular Weight313.30 g/mol
Exact Mass312.05
IUPAC Name3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene
SMILESCCCC(C)(CBr)CC1CSc2ccccc21
InChIInChI=1S/C15H21BrS/c1-3-8-15(2,11-16)9-12-10-17-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3
InChIKeyFVUHYIVFYZVIED-UHFFFAOYSA-N
XLogP5.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.30
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene (CID 79226401) is 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene is CCCC(C)(CBr)CC1CSc2ccccc21.
What is the InChIKey of 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is FVUHYIVFYZVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrS/c1-3-8-15(2,11-16)9-12-10-17-14-7-5-4-6-13(12)14/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene?
3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 313.30 g/mol, XLogP of 5.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-2-methylpentyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79226401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).