2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene

C18H17BrOS — CID 63437645

IUPAC2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
SMILESCOCCc1ccc(C(Br)c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)17-12-15-4-2-3-5-16(15)21-17/h2-9,12,18H,10-11H2,1H3
InChIKeyGYFQOCMPUWYBEA-UHFFFAOYSA-N
MW361.30 g/mol
LogP5.57
Rot. Bonds5

About 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene

2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene (PubChem CID 63437645) has the molecular formula C18H17BrOS and a molecular weight of 361.30 g/mol. Its IUPAC name is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
PubChem CID63437645
Molecular FormulaC18H17BrOS
Molecular Weight361.30 g/mol
Exact Mass360.02
IUPAC Name2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
SMILESCOCCc1ccc(C(Br)c2cc3ccccc3s2)cc1
InChIInChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)17-12-15-4-2-3-5-16(15)21-17/h2-9,12,18H,10-11H2,1H3
InChIKeyGYFQOCMPUWYBEA-UHFFFAOYSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.30
LogP ≤ 55.57
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 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The IUPAC name of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene (CID 63437645) is 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene.
What is the SMILES notation for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The canonical SMILES for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene is COCCc1ccc(C(Br)c2cc3ccccc3s2)cc1.
What is the InChIKey of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
The InChIKey is GYFQOCMPUWYBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrOS/c1-20-11-10-13-6-8-14(9-7-13)18(19)17-12-15-4-2-3-5-16(15)21-17/h2-9,12,18H,10-11H2,1H3.
What are the key properties of 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene?
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene has a molecular weight of 361.30 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene is sourced from PubChem (CID 63437645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).