sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate

C4H6N5NaO2S — CID 23667387

IUPACsodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate
SMILESCONC(=O)Cn1nnnc1[S-].[Na+]
InChIInChI=1S/C4H7N5O2S.Na/c1-11-6-3(10)2-9-4(12)5-7-8-9;/h2H2,1H3,(H,6,10)(H,5,8,12);/q;+1/p-1
InChIKeyZZPHJMXMGGFUKD-UHFFFAOYSA-M
MW211.18 g/mol
LogP-4.74
Rot. Bonds3

About sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate

sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate (PubChem CID 23667387) has the molecular formula C4H6N5NaO2S and a molecular weight of 211.18 g/mol. Its IUPAC name is sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate.

Molecular Properties

Compound Namesodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate
PubChem CID23667387
Molecular FormulaC4H6N5NaO2S
Molecular Weight211.18 g/mol
Exact Mass211.01
IUPAC Namesodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate
SMILESCONC(=O)Cn1nnnc1[S-].[Na+]
InChIInChI=1S/C4H7N5O2S.Na/c1-11-6-3(10)2-9-4(12)5-7-8-9;/h2H2,1H3,(H,6,10)(H,5,8,12);/q;+1/p-1
InChIKeyZZPHJMXMGGFUKD-UHFFFAOYSA-M
XLogP-4.74
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-4.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate?
The IUPAC name of sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate (CID 23667387) is sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate.
What is the SMILES notation for sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate?
The canonical SMILES for sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate is CONC(=O)Cn1nnnc1[S-].[Na+].
What is the InChIKey of sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate?
The InChIKey is ZZPHJMXMGGFUKD-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H7N5O2S.Na/c1-11-6-3(10)2-9-4(12)5-7-8-9;/h2H2,1H3,(H,6,10)(H,5,8,12);/q;+1/p-1.
What are the key properties of sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate?
sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate has a molecular weight of 211.18 g/mol, XLogP of -4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-(methoxyamino)-2-oxoethyl]tetrazole-5-thiolate is sourced from PubChem (CID 23667387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).