1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone

C20H20N4O3S — CID 7713624

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 7713624) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
• PubChem CID: 7713624
• Molecular Formula: C20H20N4O3S
• Molecular Weight: 396.47 g/mol
• Exact Mass: 396.13
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone
• SMILES: CC(C)c1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1
• InChI: InChI=1S/C20H20N4O3S/c1-13(2)14-3-6-16(7-4-14)24-20(21-22-23-24)28-12-17(25)15-5-8-18-19(11-15)27-10-9-26-18/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: MFGKDMWROYXPFI-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 79.13 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.47
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone (CID 7713624) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone is CC(C)c1ccc(-n2nnnc2SCC(=O)c2ccc3c(c2)OCCO3)cc1.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?

The InChIKey is MFGKDMWROYXPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13(2)14-3-6-16(7-4-14)24-20(21-22-23-24)28-12-17(25)15-5-8-18-19(11-15)27-10-9-26-18/h3-8,11,13H,9-10,12H2,1-2H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 396.47 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 7713624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).