3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene

C18H16Br2S — CID 66043559

IUPAC3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
SMILESBrCC(Cc1ccccc1Br)Cc1csc2ccccc12
InChIInChI=1S/C18H16Br2S/c19-11-13(9-14-5-1-3-7-17(14)20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,12-13H,9-11H2
InChIKeyKABLEOYCLJFZMM-UHFFFAOYSA-N
MW424.20 g/mol
LogP6.46
Rot. Bonds5

About 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene

3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene (PubChem CID 66043559) has the molecular formula C18H16Br2S and a molecular weight of 424.20 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
PubChem CID66043559
Molecular FormulaC18H16Br2S
Molecular Weight424.20 g/mol
Exact Mass421.93
IUPAC Name3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene
SMILESBrCC(Cc1ccccc1Br)Cc1csc2ccccc12
InChIInChI=1S/C18H16Br2S/c19-11-13(9-14-5-1-3-7-17(14)20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,12-13H,9-11H2
InChIKeyKABLEOYCLJFZMM-UHFFFAOYSA-N
XLogP6.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.20
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-benzothiophen-3-yl)-3-(2-bromophenyl)propan-2-yl]hydrazine
CID 105214923
2-(1-benzothiophen-3-yl)-1-(2-bromophenyl)ethanol
CID 63736722
2-(aminomethyl)-3-(1-benzothiophen-3-yl)propan-1-ol
CID 63738868
2-(1-benzothiophen-3-ylmethyl)-3-(2-methylphenyl)propan-1-ol
CID 66057840
1-bromo-2-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-4-fluorobenzene
CID 66041556
3-[3-bromo-2-(4-chlorophenyl)propyl]-1-benzothiophene
CID 79434965
3-[3-bromo-2-(4-fluorophenyl)propyl]-1-benzothiophene
CID 79434071
1-(1-benzothiophen-3-yl)propan-2-ol
CID 63738111
1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
CID 103985183
[2-(1-benzothiophen-3-yl)-1-(4-bromothiophen-2-yl)ethyl]hydrazine
CID 105222485
3-[2-(1-bromoethyl)-3-methylbutyl]-1-benzothiophene
CID 55231292
N-[1-(1-benzothiophen-3-yl)propan-2-yl]-2-bromobenzamide
CID 119106153

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene?
The IUPAC name of 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene (CID 66043559) is 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene.
What is the SMILES notation for 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene?
The canonical SMILES for 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene is BrCC(Cc1ccccc1Br)Cc1csc2ccccc12.
What is the InChIKey of 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene?
The InChIKey is KABLEOYCLJFZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2S/c19-11-13(9-14-5-1-3-7-17(14)20)10-15-12-21-18-8-4-2-6-16(15)18/h1-8,12-13H,9-11H2.
What are the key properties of 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene?
3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene has a molecular weight of 424.20 g/mol, XLogP of 6.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)-3-(2-bromophenyl)propyl]-1-benzothiophene is sourced from PubChem (CID 66043559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).