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

C7H8O2S — CID 10558853

IUPAC3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESc1scc2c1OCCCO2
InChIInChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2
InChIKeyWNOOCRQGKGWSJE-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.91
Rot. Bonds

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

3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 10558853) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID10558853
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESc1scc2c1OCCCO2
InChIInChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2
InChIKeyWNOOCRQGKGWSJE-UHFFFAOYSA-N
XLogP1.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-Ethylenedioxythiophene
CID 4421864
3,4-Dimethoxythiophene
CID 3613501
3,3-bis(bromomethyl)-2H,3H,4H-thieno(3,4-b)(1,4)dioxepine
CID 59591622
3,4-(2,2-Dimethylpropylenedioxy)thiophene
CID 9834140
2-Methyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 12128760
2,3-Dimethyl-2,3-dihydrothieno[3,4-b][1,4]dioxine
CID 23513202
2,3,5,6-Tetrahydrothieno[3,4-b][1,4,7]trioxonine
CID 58807327
3-(bromomethyl)-3-methyl-2H,3H,4H-thieno[3,4-b][1,4]dioxepine
CID 137951890
3,4-Dibutoxythiophene
CID 10944218
3,4-Diethoxythiophene
CID 10997510
3,4-Di-n-propoxythiophene
CID 11401397
(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)trimethylstannane
CID 12118893

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (CID 10558853) is 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is c1scc2c1OCCCO2.
What is the InChIKey of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is WNOOCRQGKGWSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-2-8-6-4-10-5-7(6)9-3-1/h4-5H,1-3H2.
What are the key properties of 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 156.21 g/mol, XLogP of 1.91, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 10558853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).