6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C25H44O2S — CID 20789372

IUPAC6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC1(CCCCCCCC)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C25H44O2S/c1-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-2)19-26-23-21(3)28-22(4)24(23)27-20-25/h5-20H2,1-4H3
InChIKeyMWDWNCZYTXWQEB-UHFFFAOYSA-N
MW408.69 g/mol
LogP8.62
Rot. Bonds14

About 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 20789372) has the molecular formula C25H44O2S and a molecular weight of 408.69 g/mol. Its IUPAC name is 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID20789372
Molecular FormulaC25H44O2S
Molecular Weight408.69 g/mol
Exact Mass408.31
IUPAC Name6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCCCCCCCCC1(CCCCCCCC)COc2c(C)sc(C)c2OC1
InChIInChI=1S/C25H44O2S/c1-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-2)19-26-23-21(3)28-22(4)24(23)27-20-25/h5-20H2,1-4H3
InChIKeyMWDWNCZYTXWQEB-UHFFFAOYSA-N
XLogP8.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.69
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 20789372) is 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CCCCCCCCC1(CCCCCCCC)COc2c(C)sc(C)c2OC1.
What is the InChIKey of 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is MWDWNCZYTXWQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2S/c1-5-7-9-11-13-15-17-25(18-16-14-12-10-8-6-2)19-26-23-21(3)28-22(4)24(23)27-20-25/h5-20H2,1-4H3.
What are the key properties of 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 408.69 g/mol, XLogP of 8.62, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-3,3-dioctyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 20789372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).