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

C17H28O2S — CID 70833149

IUPAC6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2c(C(C)(C)C)sc(C(C)(C)C)c2OC1
InChIInChI=1S/C17H28O2S/c1-15(2,3)13-11-12(14(20-13)16(4,5)6)19-10-17(7,8)9-18-11/h9-10H2,1-8H3
InChIKeyMXRYLDNBJHIVPC-UHFFFAOYSA-N
MW296.48 g/mol
LogP5.14
Rot. Bonds

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

6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 70833149) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID70833149
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2c(C(C)(C)C)sc(C(C)(C)C)c2OC1
InChIInChI=1S/C17H28O2S/c1-15(2,3)13-11-12(14(20-13)16(4,5)6)19-10-17(7,8)9-18-11/h9-10H2,1-8H3
InChIKeyMXRYLDNBJHIVPC-UHFFFAOYSA-N
XLogP5.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 70833149) is 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC1(C)COc2c(C(C)(C)C)sc(C(C)(C)C)c2OC1.
What is the InChIKey of 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is MXRYLDNBJHIVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-15(2,3)13-11-12(14(20-13)16(4,5)6)19-10-17(7,8)9-18-11/h9-10H2,1-8H3.
What are the key properties of 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 296.48 g/mol, XLogP of 5.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-ditert-butyl-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 70833149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).