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

C13H9BrCl2O2S — CID 114021610

IUPAC7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)c1csc(Br)c1)OCCO2
InChIInChI=1S/C13H9BrCl2O2S/c14-12-3-7(6-19-12)13(16)8-4-10-11(5-9(8)15)18-2-1-17-10/h3-6,13H,1-2H2
InChIKeyONJPLWDMNWOAAW-UHFFFAOYSA-N
MW380.09 g/mol
LogP5.26
Rot. Bonds2

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

7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 114021610) has the molecular formula C13H9BrCl2O2S and a molecular weight of 380.09 g/mol. Its IUPAC name is 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID114021610
Molecular FormulaC13H9BrCl2O2S
Molecular Weight380.09 g/mol
Exact Mass377.89
IUPAC Name7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESClc1cc2c(cc1C(Cl)c1csc(Br)c1)OCCO2
InChIInChI=1S/C13H9BrCl2O2S/c14-12-3-7(6-19-12)13(16)8-4-10-11(5-9(8)15)18-2-1-17-10/h3-6,13H,1-2H2
InChIKeyONJPLWDMNWOAAW-UHFFFAOYSA-N
XLogP5.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.09
LogP ≤ 55.26
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

(5-bromothiophen-3-yl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 107964192
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
8-[bromo-(5-bromothiophen-3-yl)methyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964696
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
2-bromo-4-[chloro-(2,5-dichlorophenyl)methyl]thiophene
CID 107964544
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(5-bromothiophen-3-yl)-N-methylmethanamine
CID 107960685
6-bromo-7-[chloro-(3,5-dichlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432985
6-chloro-7-[chloro-(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 63432735
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107960779
6-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80738912

Frequently Asked Questions

What is the IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 114021610) is 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Clc1cc2c(cc1C(Cl)c1csc(Br)c1)OCCO2.
What is the InChIKey of 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ONJPLWDMNWOAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2O2S/c14-12-3-7(6-19-12)13(16)8-4-10-11(5-9(8)15)18-2-1-17-10/h3-6,13H,1-2H2.
What are the key properties of 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 380.09 g/mol, XLogP of 5.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-bromothiophen-3-yl)-chloromethyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 114021610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).