2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid

C8H8N4O6S2 — CID 20644092

About 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid

2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid (PubChem CID 20644092) has the molecular formula C8H8N4O6S2 and a molecular weight of 320.31 g/mol. Its IUPAC name is 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid
• PubChem CID: 20644092
• Molecular Formula: C8H8N4O6S2
• Molecular Weight: 320.31 g/mol
• Exact Mass: 319.99
• IUPAC Name: 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid
• SMILES: O=C(O)Cc1nnc(SSc2nnc(CCOO)o2)o1
• InChI: InChI=1S/C8H8N4O6S2/c13-6(14)3-5-10-12-8(18-5)20-19-7-11-9-4(17-7)1-2-16-15/h15H,1-3H2,(H,13,14)
• InChIKey: TXAOQMORUMVZGG-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 144.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	320.31
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid?

The IUPAC name of 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid (CID 20644092) is 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid.

What is the SMILES notation for 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid?

The canonical SMILES for 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid is O=C(O)Cc1nnc(SSc2nnc(CCOO)o2)o1.

What is the InChIKey of 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid?

The InChIKey is TXAOQMORUMVZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O6S2/c13-6(14)3-5-10-12-8(18-5)20-19-7-11-9-4(17-7)1-2-16-15/h15H,1-3H2,(H,13,14).

What are the key properties of 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid?

2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid has a molecular weight of 320.31 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-hydroperoxyethyl)-1,3,4-oxadiazol-2-yl]disulfanyl]-1,3,4-oxadiazol-2-yl]acetic acid is sourced from PubChem (CID 20644092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).