7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

C14H11Br2ClO2S — CID 79997439

IUPAC7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(C(Br)c2cc3c(cc2Cl)OCCO3)sc1Br
InChIInChI=1S/C14H11Br2ClO2S/c1-7-4-12(20-14(7)16)13(15)8-5-10-11(6-9(8)17)19-3-2-18-10/h4-6,13H,2-3H2,1H3
InChIKeyKWSDAVWUMJYKED-UHFFFAOYSA-N
MW438.57 g/mol
LogP5.73
Rot. Bonds2

About 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine

7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (PubChem CID 79997439) has the molecular formula C14H11Br2ClO2S and a molecular weight of 438.57 g/mol. Its IUPAC name is 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
PubChem CID79997439
Molecular FormulaC14H11Br2ClO2S
Molecular Weight438.57 g/mol
Exact Mass435.85
IUPAC Name7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
SMILESCc1cc(C(Br)c2cc3c(cc2Cl)OCCO3)sc1Br
InChIInChI=1S/C14H11Br2ClO2S/c1-7-4-12(20-14(7)16)13(15)8-5-10-11(6-9(8)17)19-3-2-18-10/h4-6,13H,2-3H2,1H3
InChIKeyKWSDAVWUMJYKED-UHFFFAOYSA-N
XLogP5.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 79999400
7-[bromo-(3-chloro-4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444784
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-5-chloro-2,3-dihydro-1-benzofuran
CID 104543958
7-[bromo-(4-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63445103
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
7-[bromo-(2-fluoro-3-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 81482099
7-[bromo-(5-fluoro-2-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444741
7-[bromo-(2-fluoro-5-methylphenyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 63444787
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107960693
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
2-bromo-5-[bromo-(2,5-dibromophenyl)methyl]-3-methylthiophene
CID 79997261
2-bromo-5-[bromo-(3-chlorothiophen-2-yl)methyl]-3-methylthiophene
CID 80531860

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine (CID 79997439) is 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is Cc1cc(C(Br)c2cc3c(cc2Cl)OCCO3)sc1Br.
What is the InChIKey of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is KWSDAVWUMJYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2ClO2S/c1-7-4-12(20-14(7)16)13(15)8-5-10-11(6-9(8)17)19-3-2-18-10/h4-6,13H,2-3H2,1H3.
What are the key properties of 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine?
7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 438.57 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 79997439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).