methyl[1-(methylsulfanyl)-2-nitroethenyl]amine

• ChemBase ID: 74162
• Molecular Formular: C4H8N2O2S
• Molecular Mass: 148.18352
• Monoisotopic Mass: 148.03064851
• SMILES: N(/C(=C\[N+](=O)[O-])/SC)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/SC
• InChI: InChI=1S/C4H8N2O2S/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
• InChIKey: YQFHPXZGXNYYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(methylsulfanyl)-2-nitroethenyl]amine
• IUPAC Traditional name: methyl[1-(methylsulfanyl)-2-nitroethenyl]amine
• Synonyms: 1-Methylamino-1-methythio-2-nitroethylene

Database IDs

• CAS Number: 61832-41-5
• MDL Number: MFCD00138255
• PubChem SID: 162039081
• PubChem CID: 3035401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.90775996
• LogD (pH = 7.4): 0.9078007
• Log P: 0.9078012
• Molar Refractivity: 46.7461 cm^3
• Polarizability: 14.043041 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-110°C

Safety Information

• Storage Warning: Irritant