2-nitroethane-1-thiol

• ChemBase ID: 246884
• Molecular Formular: C2H5NO2S
• Molecular Mass: 107.1316
• Monoisotopic Mass: 107.00409941
• SMILES: [N+](=O)([O-])CCS
• Canonical SMILES: [O-][N+](=O)CCS
• InChI: InChI=1S/C2H5NO2S/c4-3(5)1-2-6/h6H,1-2H2
• InChIKey: JOGXYJKCOWWABM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroethane-1-thiol
• IUPAC Traditional name: 2-nitroethanethiol
• Synonyms: 2-nitroethane-1-thiol

Database IDs

• MDL Number: MFCD22046730
• PubChem SID: 164302794
• PubChem CID: 14790315

CALCULATED PROPERTIES

• Acid pKa: 7.875434
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.42307192
• LogD (pH = 7.4): 0.29944235
• Log P: 0.42489457
• Molar Refractivity: 25.0625 cm^3
• Polarizability: 9.475099 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.068

Product Information

• Purity: 95%