1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide

C20H26IN3O3S — CID 111783720

About 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide

1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111783720) has the molecular formula C20H26IN3O3S and a molecular weight of 515.42 g/mol. Its IUPAC name is 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111783720
• Molecular Formula: C20H26IN3O3S
• Molecular Weight: 515.42 g/mol
• Exact Mass: 515.07
• IUPAC Name: 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\CC1COc2ccccc2O1)NCCS(=O)c1ccccc1.I
• InChI: InChI=1S/C20H25N3O3S.HI/c1-2-21-20(22-12-13-27(24)17-8-4-3-5-9-17)23-14-16-15-25-18-10-6-7-11-19(18)26-16;/h3-11,16H,2,12-15H2,1H3,(H2,21,22,23);1H
• InChIKey: AFMPSSCHGJRTMM-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 71.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.42
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111783720) is 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)NCCS(=O)c1ccccc1.I.

What is the InChIKey of 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The InChIKey is AFMPSSCHGJRTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S.HI/c1-2-21-20(22-12-13-27(24)17-8-4-3-5-9-17)23-14-16-15-25-18-10-6-7-11-19(18)26-16;/h3-11,16H,2,12-15H2,1H3,(H2,21,22,23);1H.

What are the key properties of 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide?

1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 515.42 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(benzenesulfinyl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111783720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).