6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

C13H9Br2ClO2S — CID 55198333

IUPAC6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccc(Br)s1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H9Br2ClO2S/c14-8-6-10-9(17-3-4-18-10)5-7(8)13(16)11-1-2-12(15)19-11/h1-2,5-6,13H,3-4H2
InChIKeyLZQPONVJCJGVGL-UHFFFAOYSA-N
MW424.54 g/mol
LogP5.37
Rot. Bonds2

About 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine

6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 55198333) has the molecular formula C13H9Br2ClO2S and a molecular weight of 424.54 g/mol. Its IUPAC name is 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID55198333
Molecular FormulaC13H9Br2ClO2S
Molecular Weight424.54 g/mol
Exact Mass421.84
IUPAC Name6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
SMILESClC(c1ccc(Br)s1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C13H9Br2ClO2S/c14-8-6-10-9(17-3-4-18-10)5-7(8)13(16)11-1-2-12(15)19-11/h1-2,5-6,13H,3-4H2
InChIKeyLZQPONVJCJGVGL-UHFFFAOYSA-N
XLogP5.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.54
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-[chloro-(2,4-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433203
6-bromo-7-[(2-bromo-5-fluorophenyl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine
CID 63433202
6-bromo-N-[1-(5-bromothiophen-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 63426677
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-bromo-7-[chloro(furan-3-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 61084213
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
7-bromo-8-[(4-bromophenyl)-chloromethyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63433023
(5-bromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 61088813
6-bromo-7-[chloro-(3-methylphenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63433335
3-[(5-bromothiophen-2-yl)-chloromethyl]-2,5-dimethylthiophene
CID 63432587
2-bromo-5-[chloro-(5-chloro-2-fluorophenyl)methyl]thiophene
CID 63435413
6-bromo-7-(1-chloro-4-methylpentyl)-2,3-dihydro-1,4-benzodioxine
CID 63433116

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine (CID 55198333) is 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is ClC(c1ccc(Br)s1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is LZQPONVJCJGVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClO2S/c14-8-6-10-9(17-3-4-18-10)5-7(8)13(16)11-1-2-12(15)19-11/h1-2,5-6,13H,3-4H2.
What are the key properties of 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine?
6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 424.54 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-[(5-bromothiophen-2-yl)-chloromethyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 55198333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).