3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C9H10Br2O2S — CID 59591622

IUPAC3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESBrCC1(CBr)COc2cscc2OC1
InChIInChI=1S/C9H10Br2O2S/c10-3-9(4-11)5-12-7-1-14-2-8(7)13-6-9/h1-2H,3-6H2
InChIKeyJSDPDQPADLMIHM-UHFFFAOYSA-N
MW342.05 g/mol
LogP3.30
Rot. Bonds2

About 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 59591622) has the molecular formula C9H10Br2O2S and a molecular weight of 342.05 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID59591622
Molecular FormulaC9H10Br2O2S
Molecular Weight342.05 g/mol
Exact Mass339.88
IUPAC Name3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESBrCC1(CBr)COc2cscc2OC1
InChIInChI=1S/C9H10Br2O2S/c10-3-9(4-11)5-12-7-1-14-2-8(7)13-6-9/h1-2H,3-6H2
InChIKeyJSDPDQPADLMIHM-UHFFFAOYSA-N
XLogP3.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.05
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 59591622) is 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is BrCC1(CBr)COc2cscc2OC1.
What is the InChIKey of 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is JSDPDQPADLMIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2O2S/c10-3-9(4-11)5-12-7-1-14-2-8(7)13-6-9/h1-2H,3-6H2.
What are the key properties of 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 342.05 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(bromomethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 59591622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).