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

C13H16O4S — CID 146468830

IUPAC3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESC=COCC1(COC=C)COc2cscc2OC1
InChIInChI=1S/C13H16O4S/c1-3-14-7-13(8-15-4-2)9-16-11-5-18-6-12(11)17-10-13/h3-6H,1-2,7-10H2
InChIKeyXRGAYJLKWQYVQJ-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.83
Rot. Bonds6

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

3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 146468830) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID146468830
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESC=COCC1(COC=C)COc2cscc2OC1
InChIInChI=1S/C13H16O4S/c1-3-14-7-13(8-15-4-2)9-16-11-5-18-6-12(11)17-10-13/h3-6H,1-2,7-10H2
InChIKeyXRGAYJLKWQYVQJ-UHFFFAOYSA-N
XLogP2.83
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(bromomethyl)-2H,3H,4H-thieno(3,4-b)(1,4)dioxepine
CID 59591622
3,4-(2,2-Dimethylpropylenedioxy)thiophene
CID 9834140
2,3,5,6-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-Propylenedioxythiophene
CID 10558853
3,4-Dibutoxythiophene
CID 10944218
3,4-Diethoxythiophene
CID 10997510
3,4-Di-n-propoxythiophene
CID 11401397
3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepin-3-ol
CID 21958363
3,4-Dihydro-3-methyl-2H-thieno[3,4-b][1,4]dioxepin-3-methanol
CID 24766154
3,4-Bis(ethenoxy)thiophene
CID 66687977
3,3-Bis(((2-ethylhexyl)oxy)methyl)-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
CID 86007176

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 146468830) is 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is C=COCC1(COC=C)COc2cscc2OC1.
What is the InChIKey of 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is XRGAYJLKWQYVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-3-14-7-13(8-15-4-2)9-16-11-5-18-6-12(11)17-10-13/h3-6H,1-2,7-10H2.
What are the key properties of 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 268.33 g/mol, XLogP of 2.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(ethenoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 146468830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).