1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one

C19H24N2O3S — CID 30989759

About 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one (PubChem CID 30989759) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
• PubChem CID: 30989759
• Molecular Formula: C19H24N2O3S
• Molecular Weight: 360.48 g/mol
• Exact Mass: 360.15
• IUPAC Name: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one
• SMILES: CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)C(C)(C)C
• InChI: InChI=1S/C19H24N2O3S/c1-5-21-14(11-20-18(21)25-12-17(22)19(2,3)4)13-6-7-15-16(10-13)24-9-8-23-15/h6-7,10-11H,5,8-9,12H2,1-4H3
• InChIKey: RCTSEXIZJZDHSY-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 53.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.48
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_thio_5_A(8)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one (CID 30989759) is 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one is CCn1c(-c2ccc3c(c2)OCCO3)cnc1SCC(=O)C(C)(C)C.

What is the InChIKey of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?

The InChIKey is RCTSEXIZJZDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-5-21-14(11-20-18(21)25-12-17(22)19(2,3)4)13-6-7-15-16(10-13)24-9-8-23-15/h6-7,10-11H,5,8-9,12H2,1-4H3.

What are the key properties of 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one?

1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one has a molecular weight of 360.48 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-ethylimidazol-2-yl]sulfanyl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 30989759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).