3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde

C9H10O3S — CID 154700599

IUPAC3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde
SMILESCC1(C=O)COc2cscc2OC1
InChIInChI=1S/C9H10O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-4H,5-6H2,1H3
InChIKeyDWAFHPVLGSQFIP-UHFFFAOYSA-N
MW198.24 g/mol
LogP1.72
Rot. Bonds1

About 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde

3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde (PubChem CID 154700599) has the molecular formula C9H10O3S and a molecular weight of 198.24 g/mol. Its IUPAC name is 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde
PubChem CID154700599
Molecular FormulaC9H10O3S
Molecular Weight198.24 g/mol
Exact Mass198.04
IUPAC Name3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde
SMILESCC1(C=O)COc2cscc2OC1
InChIInChI=1S/C9H10O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-4H,5-6H2,1H3
InChIKeyDWAFHPVLGSQFIP-UHFFFAOYSA-N
XLogP1.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.24
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde 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 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde?
The IUPAC name of 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde (CID 154700599) is 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde.
What is the SMILES notation for 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde?
The canonical SMILES for 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde is CC1(C=O)COc2cscc2OC1.
What is the InChIKey of 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde?
The InChIKey is DWAFHPVLGSQFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3S/c1-9(4-10)5-11-7-2-13-3-8(7)12-6-9/h2-4H,5-6H2,1H3.
What are the key properties of 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde?
3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde has a molecular weight of 198.24 g/mol, XLogP of 1.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine-3-carbaldehyde is sourced from PubChem (CID 154700599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).