3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

C7H7IO2S — CID 118523310

IUPAC3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESICC1COc2cscc2O1
InChIInChI=1S/C7H7IO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2
InChIKeyYHXGSOPDAGREEK-UHFFFAOYSA-N
MW282.10 g/mol
LogP2.32
Rot. Bonds1

About 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine

3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (PubChem CID 118523310) has the molecular formula C7H7IO2S and a molecular weight of 282.10 g/mol. Its IUPAC name is 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.

Molecular Properties

Compound Name3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
PubChem CID118523310
Molecular FormulaC7H7IO2S
Molecular Weight282.10 g/mol
Exact Mass281.92
IUPAC Name3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine
SMILESICC1COc2cscc2O1
InChIInChI=1S/C7H7IO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2
InChIKeyYHXGSOPDAGREEK-UHFFFAOYSA-N
XLogP2.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.10
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine 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-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The IUPAC name of 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine (CID 118523310) is 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine.
What is the SMILES notation for 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The canonical SMILES for 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is ICC1COc2cscc2O1.
What is the InChIKey of 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
The InChIKey is YHXGSOPDAGREEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7IO2S/c8-1-5-2-9-6-3-11-4-7(6)10-5/h3-5H,1-2H2.
What are the key properties of 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine?
3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine has a molecular weight of 282.10 g/mol, XLogP of 2.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(iodomethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine is sourced from PubChem (CID 118523310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).