7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

C15H13BrCl2O2S — CID 107964828

IUPAC7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Br)c3cc(Cl)sc3Cl)cc2OC1
InChIInChI=1S/C15H13BrCl2O2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(16)10-5-13(17)21-15(10)18/h2-5,8,14H,6-7H2,1H3
InChIKeyCIRQHXLZOQHJFC-UHFFFAOYSA-N
MW408.14 g/mol
LogP5.95
Rot. Bonds2

About 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine

7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 107964828) has the molecular formula C15H13BrCl2O2S and a molecular weight of 408.14 g/mol. Its IUPAC name is 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID107964828
Molecular FormulaC15H13BrCl2O2S
Molecular Weight408.14 g/mol
Exact Mass405.92
IUPAC Name7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC1COc2ccc(C(Br)c3cc(Cl)sc3Cl)cc2OC1
InChIInChI=1S/C15H13BrCl2O2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(16)10-5-13(17)21-15(10)18/h2-5,8,14H,6-7H2,1H3
InChIKeyCIRQHXLZOQHJFC-UHFFFAOYSA-N
XLogP5.95
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 ≤ 55.95
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

3-[bromo-(3,4-dimethylphenyl)methyl]-2,5-dichlorothiophene
CID 55200123
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 80537406
3-[bromo-(4-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 63444952
3-[bromo-(4-ethylphenyl)methyl]-2,5-dichlorothiophene
CID 63444720
7-[(5-bromothiophen-3-yl)-chloromethyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 107964826
7-[bromo-(5-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 114826996
3-[bromo-[4-(trifluoromethyl)phenyl]methyl]-2,5-dichlorothiophene
CID 63445127
2,2-difluoro-1-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 113435258
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
(2,5-dichlorothiophen-3-yl)-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methanamine
CID 107960594
7-[chloro-(1-methylcyclohexyl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 106828574
7-[bromo-(4-chloro-2-fluorophenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63436931

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine (CID 107964828) is 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is CC1COc2ccc(C(Br)c3cc(Cl)sc3Cl)cc2OC1.
What is the InChIKey of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is CIRQHXLZOQHJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrCl2O2S/c1-8-6-19-11-3-2-9(4-12(11)20-7-8)14(16)10-5-13(17)21-15(10)18/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 408.14 g/mol, XLogP of 5.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(2,5-dichlorothiophen-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 107964828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).