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

C17H14N4O3S — CID 4517588

IUPAC2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nnn(-c3cccc4ccccc34)c2=S)C2COC1O2
InChIInChI=1S/C17H14N4O3S/c22-14-8-13(15-9-23-16(14)24-15)21-17(25)20(18-19-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15-16H,8-9H2
InChIKeyNIKGNGJPFJMWDQ-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.21
Rot. Bonds2

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

2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (PubChem CID 4517588) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.

Molecular Properties

Compound Name2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
PubChem CID4517588
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one
SMILESO=C1CC(n2nnn(-c3cccc4ccccc34)c2=S)C2COC1O2
InChIInChI=1S/C17H14N4O3S/c22-14-8-13(15-9-23-16(14)24-15)21-17(25)20(18-19-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15-16H,8-9H2
InChIKeyNIKGNGJPFJMWDQ-UHFFFAOYSA-N
XLogP2.21
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.21
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-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The IUPAC name of 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one (CID 4517588) is 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one.
What is the SMILES notation for 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The canonical SMILES for 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is O=C1CC(n2nnn(-c3cccc4ccccc34)c2=S)C2COC1O2.
What is the InChIKey of 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
The InChIKey is NIKGNGJPFJMWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c22-14-8-13(15-9-23-16(14)24-15)21-17(25)20(18-19-21)12-7-3-5-10-4-1-2-6-11(10)12/h1-7,13,15-16H,8-9H2.
What are the key properties of 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one?
2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one has a molecular weight of 354.39 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphthalen-1-yl-5-sulfanylidenetetrazol-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-one is sourced from PubChem (CID 4517588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).