(3S,4S)-4-aminothiolan-3-ol hydrochloride

• ChemBase ID: 186233
• Molecular Formular: C4H10ClNOS
• Molecular Mass: 155.6463
• Monoisotopic Mass: 155.01716263
• SMILES: S1C[C@H]([C@@H](C1)O)N.Cl
• Canonical SMILES: O[C@@H]1CSC[C@H]1N.Cl
• InChI: InChI=1S/C4H9NOS.ClH/c5-3-1-7-2-4(3)6;/h3-4,6H,1-2,5H2;1H/t3-,4-;/m1./s1
• InChIKey: XYEGUFCZWYSGAI-VKKIDBQXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-aminothiolan-3-ol hydrochloride
• IUPAC Traditional name: (3S,4S)-4-aminothiolan-3-ol hydrochloride

Database IDs

• PubChem SID: 164242143
• PubChem CID: 52993455

CALCULATED PROPERTIES

• Acid pKa: 14.24829
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8206418
• LogD (pH = 7.4): -2.864839
• Log P: -0.83486795
• Molar Refractivity: 30.9116 cm^3
• Polarizability: 12.584551 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds