CID 154408445

H4N6O5S2 — CID 154408445

IUPAC—
SMILES[N-]=[N+]=NNN(NS(=O)(=O)O)S(=O)O
InChIInChI=1S/H4N6O5S2/c1-2-3-4-6(12(7)8)5-13(9,10)11/h4-5H,(H,7,8)(H,9,10,11)
InChIKeyPYZCQMXUNSWHMT-UHFFFAOYSA-N
MW232.20 g/mol
LogP-1.54
Rot. Bonds5

About CID 154408445

CID 154408445 (PubChem CID 154408445) has the molecular formula H4N6O5S2 and a molecular weight of 232.20 g/mol.

Molecular Properties

Compound NameCID 154408445
PubChem CID154408445
Molecular FormulaH4N6O5S2
Molecular Weight232.20 g/mol
Exact Mass231.97
IUPAC Name—
SMILES[N-]=[N+]=NNN(NS(=O)(=O)O)S(=O)O
InChIInChI=1S/H4N6O5S2/c1-2-3-4-6(12(7)8)5-13(9,10)11/h4-5H,(H,7,8)(H,9,10,11)
InChIKeyPYZCQMXUNSWHMT-UHFFFAOYSA-N
XLogP-1.54
TPSA167.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 154408445?
The IUPAC name of CID 154408445 (CID 154408445) is not available.
What is the SMILES notation for CID 154408445?
The canonical SMILES for CID 154408445 is [N-]=[N+]=NNN(NS(=O)(=O)O)S(=O)O.
What is the InChIKey of CID 154408445?
The InChIKey is PYZCQMXUNSWHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/H4N6O5S2/c1-2-3-4-6(12(7)8)5-13(9,10)11/h4-5H,(H,7,8)(H,9,10,11).
What are the key properties of CID 154408445?
CID 154408445 has a molecular weight of 232.20 g/mol, XLogP of -1.54, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154408445 is sourced from PubChem (CID 154408445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).