3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

C10H14O2S — CID 58766155

IUPAC3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCC(C)CO2
InChIInChI=1S/C10H14O2S/c1-6-4-11-9-7(2)13-8(3)10(9)12-5-6/h6H,4-5H2,1-3H3
InChIKeyWGKZBOMYZIKNRD-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.77
Rot. Bonds

About 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 58766155) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID58766155
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCc1sc(C)c2c1OCC(C)CO2
InChIInChI=1S/C10H14O2S/c1-6-4-11-9-7(2)13-8(3)10(9)12-5-6/h6H,4-5H2,1-3H3
InChIKeyWGKZBOMYZIKNRD-UHFFFAOYSA-N
XLogP2.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (CID 58766155) is 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is Cc1sc(C)c2c1OCC(C)CO2.
What is the InChIKey of 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is WGKZBOMYZIKNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-6-4-11-9-7(2)13-8(3)10(9)12-5-6/h6H,4-5H2,1-3H3.
What are the key properties of 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 198.29 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,8-trimethyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 58766155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).