thietan-3-amine

• ChemBase ID: 274163
• Molecular Formular: C3H7NS
• Molecular Mass: 89.15938
• Monoisotopic Mass: 89.02992023
• SMILES: S1CC(N)C1
• Canonical SMILES: NC1CSC1
• InChI: InChI=1S/C3H7NS/c4-3-1-5-2-3/h3H,1-2,4H2
• InChIKey: GNWIATZLVXZUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thietan-3-amine
• IUPAC Traditional name: thietan-3-amine
• Synonyms: thietan-3-amine

Database IDs

• MDL Number: MFCD19216509
• PubChem SID: 164330073
• PubChem CID: 14594132

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.190497
• LogD (pH = 7.4): -2.2361505
• Log P: -0.20453303
• Molar Refractivity: 24.9491 cm^3
• Polarizability: 10.11577 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.07

Product Information

• Purity: 95%