3-(aminomethyl)thiolan-3-ol

• ChemBase ID: 286015
• Molecular Formular: C5H11NOS
• Molecular Mass: 133.21194
• Monoisotopic Mass: 133.05613498
• SMILES: C1(CCSC1)(O)CN
• Canonical SMILES: NCC1(O)CSCC1
• InChI: InChI=1S/C5H11NOS/c6-3-5(7)1-2-8-4-5/h7H,1-4,6H2
• InChIKey: XJHRHLLCUNIKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)thiolan-3-ol
• IUPAC Traditional name: 3-(aminomethyl)thiolan-3-ol
• Synonyms: 3-(aminomethyl)thiolan-3-ol

Database IDs

• MDL Number: MFCD21602692
• PubChem SID: 180671546
• PubChem CID: 69675993

CALCULATED PROPERTIES

• Acid pKa: 14.073947
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.7535367
• LogD (pH = 7.4): -2.9105277
• Log P: -0.7549991
• Molar Refractivity: 35.8424 cm^3
• Polarizability: 14.421413 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.644

Product Information

• Purity: 95%