2-methylthiomorpholine

• ChemBase ID: 270447
• Molecular Formular: C5H11NS
• Molecular Mass: 117.21254
• Monoisotopic Mass: 117.06122036
• SMILES: S1C(CNCC1)C
• Canonical SMILES: CC1CNCCS1
• InChI: InChI=1S/C5H11NS/c1-5-4-6-2-3-7-5/h5-6H,2-4H2,1H3
• InChIKey: MHHCLPHGZOISFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylthiomorpholine
• IUPAC Traditional name: 2-methylthiomorpholine
• Synonyms: 2-methylthiomorpholine

Database IDs

• MDL Number: MFCD11137727
• PubChem SID: 164326357
• PubChem CID: 14953857

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.6087198
• LogD (pH = 7.4): -1.4873216
• Log P: 0.55903107
• Molar Refractivity: 34.4445 cm^3
• Polarizability: 13.805153 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.905

Product Information

• Purity: 95%