2-methyl-2-(thiomorpholin-4-yl)propan-1-amine

• ChemBase ID: 273797
• Molecular Formular: C8H18N2S
• Molecular Mass: 174.30692
• Monoisotopic Mass: 174.11906959
• SMILES: N1(C(CN)(C)C)CCSCC1
• Canonical SMILES: NCC(N1CCSCC1)(C)C
• InChI: InChI=1S/C8H18N2S/c1-8(2,7-9)10-3-5-11-6-4-10/h3-7,9H2,1-2H3
• InChIKey: QAEVJEMDRDZDAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(thiomorpholin-4-yl)propan-1-amine
• IUPAC Traditional name: 2-methyl-2-(thiomorpholin-4-yl)propan-1-amine
• Synonyms: 2-methyl-2-(thiomorpholin-4-yl)propan-1-amine

Database IDs

• MDL Number: MFCD11172142
• PubChem SID: 164329707
• PubChem CID: 28787056

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9888585
• LogD (pH = 7.4): -1.792701
• Log P: 0.45149612
• Molar Refractivity: 52.355 cm^3
• Polarizability: 20.862955 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%