6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

C7H7BrO2S — CID 96596041

IUPAC6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESBrc1scc2c1OCCCO2
InChIInChI=1S/C7H7BrO2S/c8-7-6-5(4-11-7)9-2-1-3-10-6/h4H,1-3H2
InChIKeyWWIPDUOSMYCPKI-UHFFFAOYSA-N
MW235.10 g/mol
LogP2.67
Rot. Bonds

About 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 96596041) has the molecular formula C7H7BrO2S and a molecular weight of 235.10 g/mol. Its IUPAC name is 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID96596041
Molecular FormulaC7H7BrO2S
Molecular Weight235.10 g/mol
Exact Mass233.94
IUPAC Name6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESBrc1scc2c1OCCCO2
InChIInChI=1S/C7H7BrO2S/c8-7-6-5(4-11-7)9-2-1-3-10-6/h4H,1-3H2
InChIKeyWWIPDUOSMYCPKI-UHFFFAOYSA-N
XLogP2.67
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.10
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tris(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phosphane
CID 86053872
2,2,4,4-tetramethyl-3-(2,3,4,5-tetrahydrothieno[3,4-b][1,4]dioxocin-7-yl)pentan-3-ol
CID 11001471
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729
5-(trifluoromethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 134969073
5-[(E)-prop-1-enyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 118281565
31,32-dibromo-2,11,17,26-tetraoxatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene
CID 10555508
ethane;5-phenyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 143921758
2,9,15,22-tetraoxa-12,25-dithiatricyclo[21.3.0.010,14]hexacosa-1(26),10,13,23-tetraene
CID 101243610
7-bromo-3,4-dihydro-2H-1,5-benzodioxepine-6-carbonitrile
CID 117388063
4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]aniline
CID 59696867
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
N,N'-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylmethyl)-N,N'-dimethylethane-1,2-diamine
CID 11036713

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (CID 96596041) is 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is Brc1scc2c1OCCCO2.
What is the InChIKey of 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is WWIPDUOSMYCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrO2S/c8-7-6-5(4-11-7)9-2-1-3-10-6/h4H,1-3H2.
What are the key properties of 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 235.10 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 96596041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).