CID 87468166

HN7O2S — CID 87468166

IUPAC—
SMILES[N-]=[N+]=NNS(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/HN7O2S/c1-3-5-7-10(8,9)6-4-2/h7H
InChIKeyPHMPYHLAXPTEKJ-UHFFFAOYSA-N
MW163.12 g/mol
LogP0.36
Rot. Bonds3

About CID 87468166

CID 87468166 (PubChem CID 87468166) has the molecular formula HN7O2S and a molecular weight of 163.12 g/mol.

Molecular Properties

Compound NameCID 87468166
PubChem CID87468166
Molecular FormulaHN7O2S
Molecular Weight163.12 g/mol
Exact Mass162.99
IUPAC Name—
SMILES[N-]=[N+]=NNS(=O)(=O)N=[N+]=[N-]
InChIInChI=1S/HN7O2S/c1-3-5-7-10(8,9)6-4-2/h7H
InChIKeyPHMPYHLAXPTEKJ-UHFFFAOYSA-N
XLogP0.36
TPSA143.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.12
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 87468166?
The IUPAC name of CID 87468166 (CID 87468166) is not available.
What is the SMILES notation for CID 87468166?
The canonical SMILES for CID 87468166 is [N-]=[N+]=NNS(=O)(=O)N=[N+]=[N-].
What is the InChIKey of CID 87468166?
The InChIKey is PHMPYHLAXPTEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/HN7O2S/c1-3-5-7-10(8,9)6-4-2/h7H.
What are the key properties of CID 87468166?
CID 87468166 has a molecular weight of 163.12 g/mol, XLogP of 0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87468166 is sourced from PubChem (CID 87468166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).