5-chloro-3,4-dinitro-N-pentylthiophen-2-amine

• ChemBase ID: 83052
• Molecular Formular: C9H12ClN3O4S
• Molecular Mass: 293.72728
• Monoisotopic Mass: 293.02370456
• SMILES: N(c1c(c(c(s1)Cl)[N+](=O)[O-])[N+](=O)[O-])CCCCC
• Canonical SMILES: CCCCCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C9H12ClN3O4S/c1-2-3-4-5-11-9-7(13(16)17)6(12(14)15)8(10)18-9/h11H,2-5H2,1H3
• InChIKey: UFFIAUVBWUKQRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,4-dinitro-N-pentylthiophen-2-amine
• IUPAC Traditional name: 5-chloro-3,4-dinitro-N-pentylthiophen-2-amine
• Synonyms: 5-Chloro-3,4-dinitro-N-(pent-1-yl)thiophen-2-amine; 2-Chloro-3,4-dinitro-5-[(pent-1-yl)amino]thiophene

Database IDs

• MDL Number: MFCD00123351
• PubChem SID: 162070171
• PubChem CID: 2779508

CALCULATED PROPERTIES

• Acid pKa: 14.236353
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4609385
• LogD (pH = 7.4): 4.4609385
• Log P: 4.4609385
• Molar Refractivity: 69.6062 cm^3
• Polarizability: 25.355839 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Keep Cold