2-[4-[2-[4-(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 4650832

IUPAC2-[4-[2-[4-(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
SMILESO=C1CC(n2nnn(CCn3nnn(C4CC(=O)C5OCC4O5)c3=S)c2=S)C2COC1O2
InChIInChI=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
InChIKeyTVNXNJLMGVNNBY-UHFFFAOYSA-N
MW482.50 g/mol
LogP-0.86
Rot. Bonds5

About 2-[4-[2-[4-(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-(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 4650832) has the molecular formula C16H18N8O6S2 and a molecular weight of 482.50 g/mol. Its IUPAC name is 2-[4-[2-[4-(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 Name2-[4-[2-[4-(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 CID4650832
Molecular FormulaC16H18N8O6S2
Molecular Weight482.50 g/mol
Exact Mass482.08
IUPAC Name2-[4-[2-[4-(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
SMILESO=C1CC(n2nnn(CCn3nnn(C4CC(=O)C5OCC4O5)c3=S)c2=S)C2COC1O2
InChIInChI=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
InChIKeyTVNXNJLMGVNNBY-UHFFFAOYSA-N
XLogP-0.86
TPSA142.34 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.50
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[4-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(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-(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 4650832) is 2-[4-[2-[4-(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-(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-(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(C4CC(=O)C5OCC4O5)c3=S)c2=S)C2COC1O2.
What is the InChIKey of 2-[4-[2-[4-(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-UHFFFAOYSA-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.
What are the key properties of 2-[4-[2-[4-(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-(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-(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 4650832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).