8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

C15H13BrCl2O2S — CID 79999400

IUPAC8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C(Cl)c2cc3c(cc2Cl)OCCCO3)sc1Br
InChIInChI=1S/C15H13BrCl2O2S/c1-8-5-13(21-15(8)16)14(18)9-6-11-12(7-10(9)17)20-4-2-3-19-11/h5-7,14H,2-4H2,1H3
InChIKeyHJNPFHMTQAZPKY-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.96
Rot. Bonds2

About 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine

8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 79999400) has the molecular formula C15H13BrCl2O2S and a molecular weight of 408.14 g/mol. Its IUPAC name is 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID79999400
Molecular FormulaC15H13BrCl2O2S
Molecular Weight408.14 g/mol
Exact Mass405.92
IUPAC Name8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCc1cc(C(Cl)c2cc3c(cc2Cl)OCCCO3)sc1Br
InChIInChI=1S/C15H13BrCl2O2S/c1-8-5-13(21-15(8)16)14(18)9-6-11-12(7-10(9)17)20-4-2-3-19-11/h5-7,14H,2-4H2,1H3
InChIKeyHJNPFHMTQAZPKY-UHFFFAOYSA-N
XLogP5.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.14
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine 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

7-[bromo-(5-bromo-4-methylthiophen-2-yl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 79997439
2-bromo-5-[chloro-(2-chloro-4,5-dimethylphenyl)methyl]-3-methylthiophene
CID 115484725
8-[(4-bromophenyl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine
CID 63432857
5-bromo-7-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 104543341
7-bromo-8-[chloro-(4-methylthiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79808947
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
6-chloro-7-[chloro(thieno[3,2-b]thiophen-5-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 80738912
2-bromo-5-[chloro-(4-propan-2-ylphenyl)methyl]-3-methylthiophene
CID 79996665
2-bromo-5-[chloro-(2,5-dimethylthiophen-3-yl)methyl]-3-methylthiophene
CID 79997347
6-chloro-7-[chloro-(3-chloro-4-methylthiophen-2-yl)methyl]-2,3-dihydro-1,4-benzodioxine
CID 103404596
7-chloro-8-[chloro-(5-iodothiophen-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 79684548
1-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanol
CID 61083339

Frequently Asked Questions

What is the IUPAC name of 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine (CID 79999400) is 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is Cc1cc(C(Cl)c2cc3c(cc2Cl)OCCCO3)sc1Br.
What is the InChIKey of 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is HJNPFHMTQAZPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2O2S/c1-8-5-13(21-15(8)16)14(18)9-6-11-12(7-10(9)17)20-4-2-3-19-11/h5-7,14H,2-4H2,1H3.
What are the key properties of 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine?
8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 408.14 g/mol, XLogP of 5.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(5-bromo-4-methylthiophen-2-yl)-chloromethyl]-7-chloro-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 79999400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).