3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C11H16O2S — CID 11736003

IUPAC3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC1(CC)COc2cscc2OC1
InChIInChI=1S/C11H16O2S/c1-3-11(4-2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyHMKHKPKUPVRLOW-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.33
Rot. Bonds2

About 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 11736003) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID11736003
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCC1(CC)COc2cscc2OC1
InChIInChI=1S/C11H16O2S/c1-3-11(4-2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyHMKHKPKUPVRLOW-UHFFFAOYSA-N
XLogP3.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 11736003) is 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCC1(CC)COc2cscc2OC1.
What is the InChIKey of 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is HMKHKPKUPVRLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-3-11(4-2)7-12-9-5-14-6-10(9)13-8-11/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 212.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 11736003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).