2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene

C15H9BrCl2S — CID 63445065

IUPAC2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
SMILESClc1ccc(C(Br)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C15H9BrCl2S/c16-15(10-5-6-11(17)12(18)7-10)14-8-9-3-1-2-4-13(9)19-14/h1-8,15H
InChIKeyJQTPVSOGPQNTLH-UHFFFAOYSA-N
MW372.11 g/mol
LogP6.69
Rot. Bonds2

About 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene

2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene (PubChem CID 63445065) has the molecular formula C15H9BrCl2S and a molecular weight of 372.11 g/mol. Its IUPAC name is 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
PubChem CID63445065
Molecular FormulaC15H9BrCl2S
Molecular Weight372.11 g/mol
Exact Mass369.90
IUPAC Name2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene
SMILESClc1ccc(C(Br)c2cc3ccccc3s2)cc1Cl
InChIInChI=1S/C15H9BrCl2S/c16-15(10-5-6-11(17)12(18)7-10)14-8-9-3-1-2-4-13(9)19-14/h1-8,15H
InChIKeyJQTPVSOGPQNTLH-UHFFFAOYSA-N
XLogP6.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.11
LogP ≤ 56.69
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

2-[bromo-(4-propan-2-ylphenyl)methyl]-1-benzothiophene
CID 63443757
5-[1-benzothiophen-2-yl(bromo)methyl]-1,3-dihydro-2-benzofuran
CID 63447822
3-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-2-methylthiophene
CID 102835918
2-[bromo(thiophen-2-yl)methyl]-1-benzothiophene
CID 63442235
2-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-1-benzothiophene
CID 63437645
1-[bromo-(3,4-dichlorophenyl)methyl]naphthalene
CID 63444748
4-[2-(1-benzothiophen-2-yl)-2-bromoethyl]-3-chloropyridine
CID 112656160
1-benzothiophen-2-yl-(2,5-dichlorophenyl)methanamine
CID 61406696
1-benzothiophen-2-yl-(2-chlorophenyl)methanamine
CID 70818866
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
CID 63436168
2-[chloro-(3,4-dichlorophenyl)methyl]-6-fluoro-1-benzothiophene
CID 81104327
N-[1-(1-benzothiophen-2-yl)ethyl]-4-bromo-2-chloroaniline
CID 114909697

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene?
The IUPAC name of 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene (CID 63445065) is 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene?
The canonical SMILES for 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene is Clc1ccc(C(Br)c2cc3ccccc3s2)cc1Cl.
What is the InChIKey of 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene?
The InChIKey is JQTPVSOGPQNTLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2S/c16-15(10-5-6-11(17)12(18)7-10)14-8-9-3-1-2-4-13(9)19-14/h1-8,15H.
What are the key properties of 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene?
2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene has a molecular weight of 372.11 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dichlorophenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63445065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).