4-nitro-2H-1,3-oxathiol-2-amine

• ChemBase ID: 68541
• Molecular Formular: C3H4N2O3S
• Molecular Mass: 148.14046
• Monoisotopic Mass: 147.994263
• SMILES: S1C(OC=C1[N+](=O)[O-])N
• Canonical SMILES: [O-][N+](=O)C1=COC(S1)N
• InChI: InChI=1S/C3H4N2O3S/c4-3-8-1-2(9-3)5(6)7/h1,3H,4H2
• InChIKey: OVXZRYLYTVBQIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-2H-1,3-oxathiol-2-amine
• IUPAC Traditional name: 4-nitro-2H-1,3-oxathiol-2-amine
• Synonyms: 2-Amino-5-nitrothiozole

Database IDs

• CAS Number: 121-66-4
• PubChem SID: 162034272
• PubChem CID: 52982821

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.008827448
• LogD (pH = 7.4): 1.1059558
• Log P: 1.1758165
• Molar Refractivity: 30.7861 cm^3
• Polarizability: 12.6783085 Å^3
• Polar Surface Area: 81.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%