3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene

C15H9Br2ClS — CID 63429257

IUPAC3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
SMILESClC(c1cc(Br)ccc1Br)c1csc2ccccc12
InChIInChI=1S/C15H9Br2ClS/c16-9-5-6-13(17)11(7-9)15(18)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H
InChIKeyBSKDNVWRZSCIKI-UHFFFAOYSA-N
MW416.57 g/mol
LogP6.75
Rot. Bonds2

About 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene

3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene (PubChem CID 63429257) has the molecular formula C15H9Br2ClS and a molecular weight of 416.57 g/mol. Its IUPAC name is 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
PubChem CID63429257
Molecular FormulaC15H9Br2ClS
Molecular Weight416.57 g/mol
Exact Mass413.85
IUPAC Name3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene
SMILESClC(c1cc(Br)ccc1Br)c1csc2ccccc12
InChIInChI=1S/C15H9Br2ClS/c16-9-5-6-13(17)11(7-9)15(18)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H
InChIKeyBSKDNVWRZSCIKI-UHFFFAOYSA-N
XLogP6.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 56.75
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-[1-benzothiophen-3-yl(chloro)methyl]-1-benzothiophene
CID 63433274
3-[1-benzothiophen-3-yl(chloro)methyl]-2-bromofuran
CID 106855502
3-[(5-bromo-4-fluoro-2-methoxyphenyl)-chloromethyl]-1-benzothiophene
CID 103396201
3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628
3-[chloro-(4-chloro-2-fluorophenyl)methyl]-1-benzothiophene
CID 55200239
2-bromo-4-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 107964452
1-benzothiophen-3-yl(chloro)methanamine
CID 116947843
3-(dibromomethyl)-1-benzothiophene
CID 175195145
N-[1-benzothiophen-3-yl-(2,4-dibromophenyl)methyl]ethanamine
CID 107950423
7-bromo-3-[(2-bromo-5-methylphenyl)-chloromethyl]-1-benzothiophene
CID 81152926
3-[chloro-(3-chloro-2-methylphenyl)methyl]-1-benzothiophene
CID 107099073
3-bromo-2-[chloro-(2,5-dibromophenyl)methyl]thiophene
CID 63796464

Frequently Asked Questions

What is the IUPAC name of 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene (CID 63429257) is 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene is ClC(c1cc(Br)ccc1Br)c1csc2ccccc12.
What is the InChIKey of 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene?
The InChIKey is BSKDNVWRZSCIKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Br2ClS/c16-9-5-6-13(17)11(7-9)15(18)12-8-19-14-4-2-1-3-10(12)14/h1-8,15H.
What are the key properties of 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene?
3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene has a molecular weight of 416.57 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro-(2,5-dibromophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63429257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).