3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H15BrOS — CID 79220646

IUPAC3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESBrCc1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H15BrOS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2
InChIKeyYIYHTNSYHCJKDR-UHFFFAOYSA-N
MW335.27 g/mol
LogP4.85
Rot. Bonds4

About 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79220646) has the molecular formula C16H15BrOS and a molecular weight of 335.27 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79220646
Molecular FormulaC16H15BrOS
Molecular Weight335.27 g/mol
Exact Mass334.00
IUPAC Name3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESBrCc1ccc(OCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H15BrOS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2
InChIKeyYIYHTNSYHCJKDR-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 79220646) is 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is BrCc1ccc(OCC2CSc3ccccc32)cc1.
What is the InChIKey of 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is YIYHTNSYHCJKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrOS/c17-9-12-5-7-14(8-6-12)18-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2.
What are the key properties of 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 335.27 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79220646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).