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

C27H48O2S — CID 101388194

IUPAC3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCCCC1(CCCCCCCCCC)COc2cscc2OC1
InChIInChI=1S/C27H48O2S/c1-3-5-7-9-11-13-15-17-19-27(20-18-16-14-12-10-8-6-4-2)23-28-25-21-30-22-26(25)29-24-27/h21-22H,3-20,23-24H2,1-2H3
InChIKeyIKNLOTBFDBISFJ-UHFFFAOYSA-N
MW436.75 g/mol
LogP9.57
Rot. Bonds18

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

3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 101388194) has the molecular formula C27H48O2S and a molecular weight of 436.75 g/mol. Its IUPAC name is 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID101388194
Molecular FormulaC27H48O2S
Molecular Weight436.75 g/mol
Exact Mass436.34
IUPAC Name3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCCCC1(CCCCCCCCCC)COc2cscc2OC1
InChIInChI=1S/C27H48O2S/c1-3-5-7-9-11-13-15-17-19-27(20-18-16-14-12-10-8-6-4-2)23-28-25-21-30-22-26(25)29-24-27/h21-22H,3-20,23-24H2,1-2H3
InChIKeyIKNLOTBFDBISFJ-UHFFFAOYSA-N
XLogP9.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.75
LogP ≤ 59.57
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-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 101388194) is 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCCCCC1(CCCCCCCCCC)COc2cscc2OC1.
What is the InChIKey of 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is IKNLOTBFDBISFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2S/c1-3-5-7-9-11-13-15-17-19-27(20-18-16-14-12-10-8-6-4-2)23-28-25-21-30-22-26(25)29-24-27/h21-22H,3-20,23-24H2,1-2H3.
What are the key properties of 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 436.75 g/mol, XLogP of 9.57, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-didecyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 101388194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).