3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C11H14Br2O2S — CID 20726171

IUPAC3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCC(CBr)(CBr)CO2
InChIInChI=1S/C11H14Br2O2S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h3-6H2,1-2H3
InChIKeyIGAVXAYOASVBJL-UHFFFAOYSA-N
MW370.11 g/mol
LogP3.91
Rot. Bonds2

About 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 20726171) has the molecular formula C11H14Br2O2S and a molecular weight of 370.11 g/mol. Its IUPAC name is 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID20726171
Molecular FormulaC11H14Br2O2S
Molecular Weight370.11 g/mol
Exact Mass367.91
IUPAC Name3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCC(CBr)(CBr)CO2
InChIInChI=1S/C11H14Br2O2S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h3-6H2,1-2H3
InChIKeyIGAVXAYOASVBJL-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.11
LogP ≤ 53.91
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

3,3-Difluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 130182524
(3-Fluoro-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl)phosphane
CID 130182634
Diethyl 3,3-bis(ethoxymethyl)-3,4-dihydro-2h-thieno[3,4-b][1,4]dioxepine
CID 134814573
3,3,6,8-Tetramethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 20726170
3-[[3-(3-Hydroxypropoxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methoxy]propan-1-ol
CID 57857291
6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 58446339
6,8-dimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
CID 58766154
3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 58766155
[3-(Hydroxymethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
CID 59512634
2,2,6',8'-Tetramethylspiro[1,3-dioxane-5,3'-2,4-dihydrothieno[3,4-b][1,4]dioxepine]
CID 60127761
6,8-Ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 70833149
3-(Methoxymethyl)-6,8-dimethyl-3-propyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 71016309

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 20726171) is 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is Cc1sc(C)c2c1OCC(CBr)(CBr)CO2.
What is the InChIKey of 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is IGAVXAYOASVBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Br2O2S/c1-7-9-10(8(2)16-7)15-6-11(3-12,4-13)5-14-9/h3-6H2,1-2H3.
What are the key properties of 3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-bis(bromomethyl)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 370.11 g/mol, XLogP of 3.91, 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)-6,8-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 20726171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).