3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene

C17H15BrOS — CID 58591558

IUPAC3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene
SMILESBrc1c(CCOCc2ccccc2)sc2ccccc12
InChIInChI=1S/C17H15BrOS/c18-17-14-8-4-5-9-15(14)20-16(17)10-11-19-12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyQMQTXAVERCVLDP-UHFFFAOYSA-N
MW347.28 g/mol
LogP5.42
Rot. Bonds5

About 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene

3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene (PubChem CID 58591558) has the molecular formula C17H15BrOS and a molecular weight of 347.28 g/mol. Its IUPAC name is 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene.

Molecular Properties

Compound Name3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene
PubChem CID58591558
Molecular FormulaC17H15BrOS
Molecular Weight347.28 g/mol
Exact Mass346.00
IUPAC Name3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene
SMILESBrc1c(CCOCc2ccccc2)sc2ccccc12
InChIInChI=1S/C17H15BrOS/c18-17-14-8-4-5-9-15(14)20-16(17)10-11-19-12-13-6-2-1-3-7-13/h1-9H,10-12H2
InChIKeyQMQTXAVERCVLDP-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene?
The IUPAC name of 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene (CID 58591558) is 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene.
What is the SMILES notation for 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene?
The canonical SMILES for 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene is Brc1c(CCOCc2ccccc2)sc2ccccc12.
What is the InChIKey of 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene?
The InChIKey is QMQTXAVERCVLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrOS/c18-17-14-8-4-5-9-15(14)20-16(17)10-11-19-12-13-6-2-1-3-7-13/h1-9H,10-12H2.
What are the key properties of 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene?
3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene has a molecular weight of 347.28 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2-phenylmethoxyethyl)-1-benzothiophene is sourced from PubChem (CID 58591558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).