2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole

C19H18N2O5S2 — CID 55833708

About 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole

2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (PubChem CID 55833708) has the molecular formula C19H18N2O5S2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
• PubChem CID: 55833708
• Molecular Formula: C19H18N2O5S2
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.07
• IUPAC Name: 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole
• SMILES: O=S(=O)(CCCSc1nnc(C2COc3ccccc3O2)o1)c1ccccc1
• InChI: InChI=1S/C19H18N2O5S2/c22-28(23,14-7-2-1-3-8-14)12-6-11-27-19-21-20-18(26-19)17-13-24-15-9-4-5-10-16(15)25-17/h1-5,7-10,17H,6,11-13H2
• InChIKey: UUTHCGVIRJGZAN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 91.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?

The IUPAC name of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole (CID 55833708) is 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole.

What is the SMILES notation for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?

The canonical SMILES for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is O=S(=O)(CCCSc1nnc(C2COc3ccccc3O2)o1)c1ccccc1.

What is the InChIKey of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?

The InChIKey is UUTHCGVIRJGZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S2/c22-28(23,14-7-2-1-3-8-14)12-6-11-27-19-21-20-18(26-19)17-13-24-15-9-4-5-10-16(15)25-17/h1-5,7-10,17H,6,11-13H2.

What are the key properties of 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole?

2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole has a molecular weight of 418.50 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(benzenesulfonyl)propylsulfanyl]-5-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 55833708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).