(3R,4S)-4-aminothiolan-3-ol hydrobromide

• ChemBase ID: 184802
• Molecular Formular: C4H10BrNOS
• Molecular Mass: 200.0973
• Monoisotopic Mass: 198.96664695
• SMILES: S1C[C@H]([C@H](C1)O)N.Br
• Canonical SMILES: O[C@H]1CSC[C@H]1N.Br
• InChI: InChI=1S/C4H9NOS.BrH/c5-3-1-7-2-4(3)6;/h3-4,6H,1-2,5H2;1H/t3-,4+;/m1./s1
• InChIKey: SACQVQVPKSITHY-HJXLNUONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240712
• PubChem CID: 52993398

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: HBr
• Classification: Derivatives & analogs of Natural Compounds