2-(thiomorpholin-4-yl)ethan-1-amine

• ChemBase ID: 74657
• Molecular Formular: C6H14N2S
• Molecular Mass: 146.25376
• Monoisotopic Mass: 146.08776946
• SMILES: S1CCN(CC1)CCN
• Canonical SMILES: NCCN1CCSCC1
• InChI: InChI=1S/C6H14N2S/c7-1-2-8-3-5-9-6-4-8/h1-7H2
• InChIKey: ZMBVBAVBXVSHER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)ethan-1-amine
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)ethanamine
• Synonyms: 4-(2-Aminoethyl)thiomorpholine 97%; 2-(thiomorpholin-4-yl)ethan-1-amine; 4-(2-AMINOETHYL)THIOMORPHOLINE; 2-Thiomorpholinoethanamine

Database IDs

• CAS Number: 53515-36-9
• MDL Number: MFCD02179434
• PubChem SID: 162039576
• PubChem CID: 2773200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.10394
• LogD (pH = 7.4): -2.2610147
• Log P: -0.24565558
• Molar Refractivity: 43.298 cm^3
• Polarizability: 17.172808 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-81°C/0.6mm
• Hydrophobicity(logP): 0.404

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%; 98%