5-chloro-N-ethyl-3,4-dinitrothiophen-2-amine

• ChemBase ID: 83051
• Molecular Formular: C6H6ClN3O4S
• Molecular Mass: 251.64754
• Monoisotopic Mass: 250.97675437
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])NCC
• Canonical SMILES: CCNc1sc(c(c1[N+](=O)[O-])[N+](=O)[O-])Cl
• InChI: InChI=1S/C6H6ClN3O4S/c1-2-8-6-4(10(13)14)3(9(11)12)5(7)15-6/h8H,2H2,1H3
• InChIKey: XHNHGKKLRKKWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-ethyl-3,4-dinitrothiophen-2-amine
• IUPAC Traditional name: 5-chloro-N-ethyl-3,4-dinitrothiophen-2-amine
• Synonyms: N2-ethyl-5-chloro-3,4-dinitrothiophen-2-amine

Database IDs

• MDL Number: MFCD00112953
• PubChem SID: 162070170
• PubChem CID: 2779506

CALCULATED PROPERTIES

• Acid pKa: 14.345844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0492787
• LogD (pH = 7.4): 3.0492787
• Log P: 3.0492787
• Molar Refractivity: 55.8802 cm^3
• Polarizability: 19.962742 Å^3
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true