2-(thiomorpholine-4-sulfonyl)ethan-1-amine

• ChemBase ID: 271538
• Molecular Formular: C6H14N2O2S2
• Molecular Mass: 210.31756
• Monoisotopic Mass: 210.0496697
• SMILES: S(=O)(=O)(N1CCSCC1)CCN
• Canonical SMILES: NCCS(=O)(=O)N1CCSCC1
• InChI: InChI=1S/C6H14N2O2S2/c7-1-6-12(9,10)8-2-4-11-5-3-8/h1-7H2
• InChIKey: ICFWGJBTDZZGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholine-4-sulfonyl)ethan-1-amine
• IUPAC Traditional name: 2-(thiomorpholine-4-sulfonyl)ethanamine
• Synonyms: 2-(thiomorpholine-4-sulfonyl)ethan-1-amine

Database IDs

• MDL Number: MFCD11172197
• PubChem SID: 164327448
• PubChem CID: 28787254

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.060407
• LogD (pH = 7.4): -2.4538593
• Log P: -1.3715332
• Molar Refractivity: 51.294 cm^3
• Polarizability: 21.001518 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%