4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

C8H10O2S — CID 22486045

IUPAC4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCC1CCOc2cscc2O1
InChIInChI=1S/C8H10O2S/c1-6-2-3-9-7-4-11-5-8(7)10-6/h4-6H,2-3H2,1H3
InChIKeyQWLOQTFTGVXUQP-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.30
Rot. Bonds

About 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine

4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (PubChem CID 22486045) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.

Molecular Properties

Compound Name4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
PubChem CID22486045
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Name4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine
SMILESCC1CCOc2cscc2O1
InChIInChI=1S/C8H10O2S/c1-6-2-3-9-7-4-11-5-8(7)10-6/h4-6H,2-3H2,1H3
InChIKeyQWLOQTFTGVXUQP-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The IUPAC name of 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine (CID 22486045) is 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine.
What is the SMILES notation for 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The canonical SMILES for 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is CC1CCOc2cscc2O1.
What is the InChIKey of 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
The InChIKey is QWLOQTFTGVXUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-6-2-3-9-7-4-11-5-8(7)10-6/h4-6H,2-3H2,1H3.
What are the key properties of 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine?
4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine has a molecular weight of 170.23 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3,4-dihydro-2H-thieno[3,4-b][1,4]dioxepine is sourced from PubChem (CID 22486045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).