4-(5-bromo-3,4-dinitrothiophen-2-yl)thiomorpholine

• ChemBase ID: 83073
• Molecular Formular: C8H8BrN3O4S2
• Molecular Mass: 354.20082
• Monoisotopic Mass: 352.91395975
• SMILES: s1c(c(c(c1Br)[N+](=O)[O-])[N+](=O)[O-])N1CCSCC1
• Canonical SMILES: [O-][N+](=O)c1c(sc(c1[N+](=O)[O-])Br)N1CCSCC1
• InChI: InChI=1S/C8H8BrN3O4S2/c9-7-5(11(13)14)6(12(15)16)8(18-7)10-1-3-17-4-2-10/h1-4H2
• InChIKey: AGRUGGUNYYBXMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-bromo-3,4-dinitrothiophen-2-yl)thiomorpholine
• IUPAC Traditional name: 4-(5-bromo-3,4-dinitrothiophen-2-yl)thiomorpholine
• Synonyms: 4-(5-bromo-3,4-dinitro-2-thienyl)thiomorpholine

Database IDs

• MDL Number: MFCD00103265
• PubChem SID: 162070192
• PubChem CID: 2779548

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2036033
• LogD (pH = 7.4): 3.2036033
• Log P: 3.2036033
• Molar Refractivity: 73.5445 cm^3
• Polarizability: 26.968353 Å^3
• Polar Surface Area: 94.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true