• ChemBase ID: 81205
• Molecular Formular: C8H12BrNS3
• Molecular Mass: 298.28658
• Monoisotopic Mass: 296.93152439
• SMILES: N1(C(=S)SCC(=C)Br)CCSCC1
• Canonical SMILES: S=C(N1CCSCC1)SCC(=C)Br
• InChI: InChI=1S/C8H12BrNS3/c1-7(9)6-13-8(11)10-2-4-12-5-3-10/h1-6H2
• InChIKey: NSECMUAXWBOHAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• Synonyms: 2-bromoallyl thiomorpholine-4-carbodithioate

Database IDs

• MDL Number: MFCD00120814
• PubChem SID: 162068324
• PubChem CID: 2777056

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9150484
• LogD (pH = 7.4): 2.9150484
• Log P: 2.9150484
• Molar Refractivity: 72.4297 cm^3
• Polarizability: 27.86886 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true