9-azidononane-1-thiol

C9H19N3S — CID 89455155

IUPAC9-azidononane-1-thiol
SMILES[N-]=[N+]=NCCCCCCCCCS
InChIInChI=1S/C9H19N3S/c10-12-11-8-6-4-2-1-3-5-7-9-13/h13H,1-9H2
InChIKeyLBUBRVQZBIJMHK-UHFFFAOYSA-N
MW201.34 g/mol
LogP3.96
Rot. Bonds9

About 9-azidononane-1-thiol

9-azidononane-1-thiol (PubChem CID 89455155) has the molecular formula C9H19N3S and a molecular weight of 201.34 g/mol. Its IUPAC name is 9-azidononane-1-thiol.

Molecular Properties

Compound Name9-azidononane-1-thiol
PubChem CID89455155
Molecular FormulaC9H19N3S
Molecular Weight201.34 g/mol
Exact Mass201.13
IUPAC Name9-azidononane-1-thiol
SMILES[N-]=[N+]=NCCCCCCCCCS
InChIInChI=1S/C9H19N3S/c10-12-11-8-6-4-2-1-3-5-7-9-13/h13H,1-9H2
InChIKeyLBUBRVQZBIJMHK-UHFFFAOYSA-N
XLogP3.96
TPSA48.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 9-azidononane-1-thiol?
The IUPAC name of 9-azidononane-1-thiol (CID 89455155) is 9-azidononane-1-thiol.
What is the SMILES notation for 9-azidononane-1-thiol?
The canonical SMILES for 9-azidononane-1-thiol is [N-]=[N+]=NCCCCCCCCCS.
What is the InChIKey of 9-azidononane-1-thiol?
The InChIKey is LBUBRVQZBIJMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3S/c10-12-11-8-6-4-2-1-3-5-7-9-13/h13H,1-9H2.
What are the key properties of 9-azidononane-1-thiol?
9-azidononane-1-thiol has a molecular weight of 201.34 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-azidononane-1-thiol is sourced from PubChem (CID 89455155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).