4-[4-(aminomethyl)phenyl]-1λ6,4-thiomorpholine-1,1-dione

• ChemBase ID: 260869
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S1(=O)(=O)CCN(c2ccc(cc2)CN)CC1
• Canonical SMILES: NCc1ccc(cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C11H16N2O2S/c12-9-10-1-3-11(4-2-10)13-5-7-16(14,15)8-6-13/h1-4H,5-9,12H2
• InChIKey: LAHOLYHJERNVHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(aminomethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[4-(aminomethyl)phenyl]-1λ^6,4-thiomorpholine-1,1-dione
• Synonyms: 4-[4-(aminomethyl)phenyl]-1$l^{6},4-thiomorpholine-1,1-dione

Database IDs

• MDL Number: MFCD11106088
• PubChem SID: 164316779
• PubChem CID: 43164174

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0851452
• LogD (pH = 7.4): -1.9362549
• Log P: -0.13258508
• Molar Refractivity: 64.5618 cm^3
• Polarizability: 25.646585 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): -0.052

Product Information

• Purity: 95%