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

C21H36O2S — CID 102080062

IUPAC3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCC1(CCCCCCC)COc2cscc2OC1
InChIInChI=1S/C21H36O2S/c1-3-5-7-9-11-13-21(14-12-10-8-6-4-2)17-22-19-15-24-16-20(19)23-18-21/h15-16H,3-14,17-18H2,1-2H3
InChIKeyAPYQRYQUWTZYQY-UHFFFAOYSA-N
MW352.58 g/mol
LogP7.23
Rot. Bonds12

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

3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 102080062) has the molecular formula C21H36O2S and a molecular weight of 352.58 g/mol. Its IUPAC name is 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID102080062
Molecular FormulaC21H36O2S
Molecular Weight352.58 g/mol
Exact Mass352.24
IUPAC Name3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCC1(CCCCCCC)COc2cscc2OC1
InChIInChI=1S/C21H36O2S/c1-3-5-7-9-11-13-21(14-12-10-8-6-4-2)17-22-19-15-24-16-20(19)23-18-21/h15-16H,3-14,17-18H2,1-2H3
InChIKeyAPYQRYQUWTZYQY-UHFFFAOYSA-N
XLogP7.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.58
LogP ≤ 57.23
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-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 102080062) is 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCC1(CCCCCCC)COc2cscc2OC1.
What is the InChIKey of 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is APYQRYQUWTZYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2S/c1-3-5-7-9-11-13-21(14-12-10-8-6-4-2)17-22-19-15-24-16-20(19)23-18-21/h15-16H,3-14,17-18H2,1-2H3.
What are the key properties of 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 352.58 g/mol, XLogP of 7.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diheptyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 102080062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).