3-amino-1λ4-thiolan-1-one hydrochloride

• ChemBase ID: 284161
• Molecular Formular: C4H10ClNOS
• Molecular Mass: 155.6463
• Monoisotopic Mass: 155.01716263
• SMILES: S1(=O)CC(CC1)N.Cl
• Canonical SMILES: NC1CCS(=O)C1.Cl
• InChI: InChI=1S/C4H9NOS.ClH/c5-4-1-2-7(6)3-4;/h4H,1-3,5H2;1H
• InChIKey: XZMMMJCHVCJRNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1λ^4-thiolan-1-one hydrochloride
• IUPAC Traditional name: 3-amino-1λ^4-thiolan-1-one hydrochloride
• Synonyms: 3-amino-1$l^{4}-thiolan-1-one hydrochloride

Database IDs

• MDL Number: MFCD20502084
• PubChem SID: 180669692
• PubChem CID: 54595889

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.914777
• LogD (pH = 7.4): -3.8137805
• Log P: -1.9522692
• Molar Refractivity: 31.2966 cm^3
• Polarizability: 12.519213 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -1.805

Product Information

• Purity: 95%