2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

C13H12N4O3S — CID 4597805

IUPAC2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nnn(-c3ccccc3)c2=S)C2COC1O2
InChIInChI=1S/C13H12N4O3S/c18-10-6-9(11-7-19-12(10)20-11)17-13(21)16(14-15-17)8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyCIFNYXJRKAYSPW-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.05
Rot. Bonds2

About 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one

2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 4597805) has the molecular formula C13H12N4O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID4597805
Molecular FormulaC13H12N4O3S
Molecular Weight304.33 g/mol
Exact Mass304.06
IUPAC Name2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nnn(-c3ccccc3)c2=S)C2COC1O2
InChIInChI=1S/C13H12N4O3S/c18-10-6-9(11-7-19-12(10)20-11)17-13(21)16(14-15-17)8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2
InChIKeyCIFNYXJRKAYSPW-UHFFFAOYSA-N
XLogP1.05
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 4597805) is 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(n2nnn(-c3ccccc3)c2=S)C2COC1O2.
What is the InChIKey of 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is CIFNYXJRKAYSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O3S/c18-10-6-9(11-7-19-12(10)20-11)17-13(21)16(14-15-17)8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2.
What are the key properties of 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 304.33 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenyl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 4597805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).