6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

C18H22O4S2 — CID 71287024

IUPAC6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2csc(-c3scc4c3OCC(C)(C)CO4)c2OC1
InChIInChI=1S/C18H22O4S2/c1-17(2)7-19-11-5-23-15(13(11)21-9-17)16-14-12(6-24-16)20-8-18(3,4)10-22-14/h5-6H,7-10H2,1-4H3
InChIKeyWZMNNEJZMCFTNO-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.07
Rot. Bonds1

About 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine

6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (PubChem CID 71287024) has the molecular formula C18H22O4S2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
PubChem CID71287024
Molecular FormulaC18H22O4S2
Molecular Weight366.50 g/mol
Exact Mass366.10
IUPAC Name6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
SMILESCC1(C)COc2csc(-c3scc4c3OCC(C)(C)CO4)c2OC1
InChIInChI=1S/C18H22O4S2/c1-17(2)7-19-11-5-23-15(13(11)21-9-17)16-14-12(6-24-16)20-8-18(3,4)10-22-14/h5-6H,7-10H2,1-4H3
InChIKeyWZMNNEJZMCFTNO-UHFFFAOYSA-N
XLogP5.07
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The IUPAC name of 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine (CID 71287024) is 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is CC1(C)COc2csc(-c3scc4c3OCC(C)(C)CO4)c2OC1.
What is the InChIKey of 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
The InChIKey is WZMNNEJZMCFTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4S2/c1-17(2)7-19-11-5-23-15(13(11)21-9-17)16-14-12(6-24-16)20-8-18(3,4)10-22-14/h5-6H,7-10H2,1-4H3.
What are the key properties of 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine?
6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine has a molecular weight of 366.50 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 71287024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).