(5-nitrothiophen-2-yl)methanamine

• ChemBase ID: 811369
• Molecular Formular: C5H6N2O2S
• Molecular Mass: 158.17834
• Monoisotopic Mass: 158.01499844
• SMILES: C(N)c1sc(cc1)[N+](=O)[O-]
• Canonical SMILES: NCc1ccc(s1)[N+](=O)[O-]
• InChI: InChI=1S/C5H6N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H,3,6H2
• InChIKey: GIUPGSUAELRKOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-nitrothiophen-2-yl)methanamine
• IUPAC Traditional name: (5-nitrothiophen-2-yl)methanamine
• Synonyms: (5-NITROTHIOPHEN-2-YL)METHANAMINE

Database IDs

• CAS Number: 90993-47-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3444155
• LogD (pH = 7.4): 0.3436448
• Log P: 1.1178758
• Molar Refractivity: 36.9017 cm^3
• Polarizability: 14.343639 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%