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

C23H40O2S — CID 69216928

IUPAC3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC1(CCCCCCCC)COc2cscc2OC1
InChIInChI=1S/C23H40O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)19-24-21-17-26-18-22(21)25-20-23/h17-18H,3-16,19-20H2,1-2H3
InChIKeyAANNULVAPUXWAZ-UHFFFAOYSA-N
MW380.64 g/mol
LogP8.01
Rot. Bonds14

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

3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 69216928) has the molecular formula C23H40O2S and a molecular weight of 380.64 g/mol. Its IUPAC name is 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID69216928
Molecular FormulaC23H40O2S
Molecular Weight380.64 g/mol
Exact Mass380.27
IUPAC Name3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC1(CCCCCCCC)COc2cscc2OC1
InChIInChI=1S/C23H40O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)19-24-21-17-26-18-22(21)25-20-23/h17-18H,3-16,19-20H2,1-2H3
InChIKeyAANNULVAPUXWAZ-UHFFFAOYSA-N
XLogP8.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.64
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 69216928) is 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCCC1(CCCCCCCC)COc2cscc2OC1.
What is the InChIKey of 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is AANNULVAPUXWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O2S/c1-3-5-7-9-11-13-15-23(16-14-12-10-8-6-4-2)19-24-21-17-26-18-22(21)25-20-23/h17-18H,3-16,19-20H2,1-2H3.
What are the key properties of 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 380.64 g/mol, XLogP of 8.01, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 69216928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).