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

C18H18Br2S — CID 79218314

IUPAC3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESBrCC(Cc1cccc(Br)c1)CC1CSc2ccccc21
InChIInChI=1S/C18H18Br2S/c19-11-14(8-13-4-3-5-16(20)10-13)9-15-12-21-18-7-2-1-6-17(15)18/h1-7,10,14-15H,8-9,11-12H2
InChIKeyFABKUYJOJYLGPG-UHFFFAOYSA-N
MW426.22 g/mol
LogP6.28
Rot. Bonds5

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

3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79218314) has the molecular formula C18H18Br2S and a molecular weight of 426.22 g/mol. Its IUPAC name is 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene
PubChem CID79218314
Molecular FormulaC18H18Br2S
Molecular Weight426.22 g/mol
Exact Mass423.95
IUPAC Name3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene
SMILESBrCC(Cc1cccc(Br)c1)CC1CSc2ccccc21
InChIInChI=1S/C18H18Br2S/c19-11-14(8-13-4-3-5-16(20)10-13)9-15-12-21-18-7-2-1-6-17(15)18/h1-7,10,14-15H,8-9,11-12H2
InChIKeyFABKUYJOJYLGPG-UHFFFAOYSA-N
XLogP6.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 56.28
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

3-[2-(bromomethyl)-3-methylbutyl]-2,3-dihydro-1-benzothiophene
CID 79226883
2-[(2-bromophenyl)methyl]-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 79218191
1-(2,3-dihydro-1-benzothiophen-3-yl)-3-(3-methoxyphenyl)propan-2-amine
CID 79218161
1-bromo-3-[2-(bromomethyl)butyl]benzene
CID 66041649
2-benzyl-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoic acid
CID 79214428
1-bromo-3-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]benzene
CID 66041720
5-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,2-dimethyloxolane
CID 116525233
3-(3-bromo-2-methylpentyl)-2,3-dihydro-1-benzothiophene
CID 79220831
2-(2-bromophenyl)-3-(2,3-dihydro-1-benzothiophen-3-yl)propan-1-ol
CID 79454216
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-(3-bromophenyl)propanoic acid
CID 79422062
[(3R)-2,3-dihydro-1-benzothiophen-3-yl]methanol
CID 124511720
2-(4-bromophenyl)-1-(2,3-dihydro-1-benzothiophen-3-yl)ethanol
CID 105077495

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene (CID 79218314) is 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene is BrCC(Cc1cccc(Br)c1)CC1CSc2ccccc21.
What is the InChIKey of 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is FABKUYJOJYLGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Br2S/c19-11-14(8-13-4-3-5-16(20)10-13)9-15-12-21-18-7-2-1-6-17(15)18/h1-7,10,14-15H,8-9,11-12H2.
What are the key properties of 3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene?
3-[2-(bromomethyl)-3-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 426.22 g/mol, XLogP of 6.28, 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-(3-bromophenyl)propyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79218314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).