4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine

C15H20Br2O3S — CID 133188506

IUPAC4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine
SMILESC=CCCCCOCC1(C)COc2cscc2OC1(Br)Br
InChIInChI=1S/C15H20Br2O3S/c1-3-4-5-6-7-18-10-14(2)11-19-12-8-21-9-13(12)20-15(14,16)17/h3,8-9H,1,4-7,10-11H2,2H3
InChIKeyYNZMWXRCFYBAOR-UHFFFAOYSA-N
MW440.20 g/mol
LogP5.34
Rot. Bonds7

About 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine

4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 133188506) has the molecular formula C15H20Br2O3S and a molecular weight of 440.20 g/mol. Its IUPAC name is 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID133188506
Molecular FormulaC15H20Br2O3S
Molecular Weight440.20 g/mol
Exact Mass437.95
IUPAC Name4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine
SMILESC=CCCCCOCC1(C)COc2cscc2OC1(Br)Br
InChIInChI=1S/C15H20Br2O3S/c1-3-4-5-6-7-18-10-14(2)11-19-12-8-21-9-13(12)20-15(14,16)17/h3,8-9H,1,4-7,10-11H2,2H3
InChIKeyYNZMWXRCFYBAOR-UHFFFAOYSA-N
XLogP5.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.20
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine (CID 133188506) is 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine is C=CCCCCOCC1(C)COc2cscc2OC1(Br)Br.
What is the InChIKey of 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is YNZMWXRCFYBAOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20Br2O3S/c1-3-4-5-6-7-18-10-14(2)11-19-12-8-21-9-13(12)20-15(14,16)17/h3,8-9H,1,4-7,10-11H2,2H3.
What are the key properties of 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine?
4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 440.20 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dibromo-3-(hex-5-enoxymethyl)-3-methyl-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 133188506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).