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

C14H11Br3O2S — CID 80538784

IUPAC7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cc(C(Br)c2ccc3c(c2)OCCCO3)sc1Br
InChIInChI=1S/C14H11Br3O2S/c15-9-7-12(20-14(9)17)13(16)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7,13H,1,4-5H2
InChIKeyXBNWMTPFKNMYAI-UHFFFAOYSA-N
MW483.02 g/mol
LogP5.92
Rot. Bonds2

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

7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 80538784) has the molecular formula C14H11Br3O2S and a molecular weight of 483.02 g/mol. Its IUPAC name is 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID80538784
Molecular FormulaC14H11Br3O2S
Molecular Weight483.02 g/mol
Exact Mass479.80
IUPAC Name7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
SMILESBrc1cc(C(Br)c2ccc3c(c2)OCCCO3)sc1Br
InChIInChI=1S/C14H11Br3O2S/c15-9-7-12(20-14(9)17)13(16)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7,13H,1,4-5H2
InChIKeyXBNWMTPFKNMYAI-UHFFFAOYSA-N
XLogP5.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.02
LogP ≤ 55.92
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

[(4,5-dibromothiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]hydrazine
CID 105302953
(4,5-dibromothiophen-2-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanol
CID 80535432
7-[bromo(thieno[3,2-b]thiophen-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 80739008
5-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294565
2,3-dibromo-5-[bromo(2,3-dihydro-1H-inden-5-yl)methyl]thiophene
CID 80534520
(5-bromo-4-methylthiophen-2-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 79981059
7-(1-bromo-2,2-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 103514479
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
2,3-dibromo-5-[bromo-(3,4-difluorophenyl)methyl]thiophene
CID 80534322
7-[bromo-(4-bromo-2-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437497
7-[bromo-(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 61097278
7-[chloro-(4,5-dibromothiophen-2-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 80537406

Frequently Asked Questions

What is the IUPAC name of 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine (CID 80538784) is 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is Brc1cc(C(Br)c2ccc3c(c2)OCCCO3)sc1Br.
What is the InChIKey of 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is XBNWMTPFKNMYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br3O2S/c15-9-7-12(20-14(9)17)13(16)8-2-3-10-11(6-8)19-5-1-4-18-10/h2-3,6-7,13H,1,4-5H2.
What are the key properties of 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine?
7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 483.02 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[bromo-(4,5-dibromothiophen-2-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 80538784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).