13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane

C13H26N3O2S2- — CID 71440669

IUPAC13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane
SMILES[N-]=[N+]=NCCCCCCCCCCCCCS(=O)([O-])=S
InChIInChI=1S/C13H27N3O2S2/c14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-20(17,18)19/h1-13H2,(H,17,18,19)/p-1
InChIKeyDWSMYWBINHARFQ-UHFFFAOYSA-M
MW320.50 g/mol
LogP4.46
Rot. Bonds14

About 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane

13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane (PubChem CID 71440669) has the molecular formula C13H26N3O2S2- and a molecular weight of 320.50 g/mol. Its IUPAC name is 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane.

Molecular Properties

Compound Name13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane
PubChem CID71440669
Molecular FormulaC13H26N3O2S2-
Molecular Weight320.50 g/mol
Exact Mass320.15
IUPAC Name13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane
SMILES[N-]=[N+]=NCCCCCCCCCCCCCS(=O)([O-])=S
InChIInChI=1S/C13H27N3O2S2/c14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-20(17,18)19/h1-13H2,(H,17,18,19)/p-1
InChIKeyDWSMYWBINHARFQ-UHFFFAOYSA-M
XLogP4.46
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane?
The IUPAC name of 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane (CID 71440669) is 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane.
What is the SMILES notation for 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane?
The canonical SMILES for 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane is [N-]=[N+]=NCCCCCCCCCCCCCS(=O)([O-])=S.
What is the InChIKey of 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane?
The InChIKey is DWSMYWBINHARFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H27N3O2S2/c14-16-15-12-10-8-6-4-2-1-3-5-7-9-11-13-20(17,18)19/h1-13H2,(H,17,18,19)/p-1.
What are the key properties of 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane?
13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane has a molecular weight of 320.50 g/mol, XLogP of 4.46, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-azidotridecyl-oxido-oxo-sulfanylidene-λ6-sulfane is sourced from PubChem (CID 71440669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).