sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole

C5H3N2NaO3S3 — CID 20771433

IUPACsodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole
SMILESCc1nc(SC#CSOO[O-])ns1.[Na+]
InChIInChI=1S/C5H4N2O3S3.Na/c1-4-6-5(7-13-4)11-2-3-12-10-9-8;/h8H,1H3;/q;+1/p-1
InChIKeyJCALJNQWERSMQD-UHFFFAOYSA-M
MW258.28 g/mol
LogP-2.27
Rot. Bonds3

About sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole

sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole (PubChem CID 20771433) has the molecular formula C5H3N2NaO3S3 and a molecular weight of 258.28 g/mol. Its IUPAC name is sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Namesodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole
PubChem CID20771433
Molecular FormulaC5H3N2NaO3S3
Molecular Weight258.28 g/mol
Exact Mass257.92
IUPAC Namesodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole
SMILESCc1nc(SC#CSOO[O-])ns1.[Na+]
InChIInChI=1S/C5H4N2O3S3.Na/c1-4-6-5(7-13-4)11-2-3-12-10-9-8;/h8H,1H3;/q;+1/p-1
InChIKeyJCALJNQWERSMQD-UHFFFAOYSA-M
XLogP-2.27
TPSA67.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 5-2.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole (CID 20771433) is sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole is Cc1nc(SC#CSOO[O-])ns1.[Na+].
What is the InChIKey of sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is JCALJNQWERSMQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H4N2O3S3.Na/c1-4-6-5(7-13-4)11-2-3-12-10-9-8;/h8H,1H3;/q;+1/p-1.
What are the key properties of sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole?
sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 258.28 g/mol, XLogP of -2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 5-methyl-3-(2-oxidoperoxysulfanylethynylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 20771433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).