2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

C16H18N8O6S2 — CID 133269092

About 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one

2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 133269092) has the molecular formula C16H18N8O6S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

• Compound Name: 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• PubChem CID: 133269092
• Molecular Formula: C16H18N8O6S2
• Molecular Weight: 482.50 g/mol
• Exact Mass: 482.08
• IUPAC Name: 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one
• SMILES: O=C1CC(n2nnn(CCn3nnn([C@@H]4CC(=O)[C@H]5OC[C@@H]4O5)c3=S)c2=S)C2COC1O2
• InChI: InChI=1S/C16H18N8O6S2/c25-9-3-7(11-5-27-13(9)29-11)23-15(31)21(17-19-23)1-2-22-16(32)24(20-18-22)8-4-10(26)14-28-6-12(8)30-14/h7-8,11-14H,1-6H2/t7-,8?,11+,12?,13+,14?/m1/s1
• InChIKey: TVNXNJLMGVNNBY-RATGMOPCSA-N
• XLogP: -0.86
• TPSA: 142.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.50
LogP ≤ 5	-0.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The IUPAC name of 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 133269092) is 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one.

What is the SMILES notation for 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The canonical SMILES for 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(n2nnn(CCn3nnn([C@@H]4CC(=O)[C@H]5OC[C@@H]4O5)c3=S)c2=S)C2COC1O2.

What is the InChIKey of 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

The InChIKey is TVNXNJLMGVNNBY-RATGMOPCSA-N. The full InChI is InChI=1S/C16H18N8O6S2/c25-9-3-7(11-5-27-13(9)29-11)23-15(31)21(17-19-23)1-2-22-16(32)24(20-18-22)8-4-10(26)14-28-6-12(8)30-14/h7-8,11-14H,1-6H2/t7-,8?,11+,12?,13+,14?/m1/s1.

What are the key properties of 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one?

2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 482.50 g/mol, XLogP of -0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[4-[(1R,2R,5S)-4-oxo-6,8-dioxabicyclo[3.2.1]octan-2-yl]-5-sulfanylidenetetrazol-1-yl]ethyl]-5-sulfanylidenetetrazol-1-yl]-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 133269092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).