thiomorpholin-3-ylmethanamine

• ChemBase ID: 246310
• Molecular Formular: C5H12N2S
• Molecular Mass: 132.22718
• Monoisotopic Mass: 132.07211939
• SMILES: N1C(CSCC1)CN
• Canonical SMILES: NCC1CSCCN1
• InChI: InChI=1S/C5H12N2S/c6-3-5-4-8-2-1-7-5/h5,7H,1-4,6H2
• InChIKey: XQQOTDHTMBHKRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiomorpholin-3-ylmethanamine
• IUPAC Traditional name: thiomorpholin-3-ylmethanamine
• Synonyms: thiomorpholin-3-ylmethanamine

Database IDs

• MDL Number: MFCD19207011
• PubChem SID: 164302220
• PubChem CID: 13487765

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.894669
• LogD (pH = 7.4): -2.7379842
• Log P: -0.56893647
• Molar Refractivity: 37.6735 cm^3
• Polarizability: 15.328497 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.221

Product Information

• Purity: 95%