4-aminothiolan-3-ol hydrobromide

• ChemBase ID: 13856
• Molecular Formular: C4H10BrNOS
• Molecular Mass: 200.0973
• Monoisotopic Mass: 198.96664695
• SMILES: C1(C(CSC1)O)N.Br
• Canonical SMILES: OC1CSCC1N.Br
• InChI: InChI=1S/C4H9NOS.BrH/c5-3-1-7-2-4(3)6;/h3-4,6H,1-2,5H2;1H
• InChIKey: SACQVQVPKSITHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminothiolan-3-ol hydrobromide
• IUPAC Traditional name: 4-aminothiolan-3-ol hydrobromide
• Synonyms: 4-Amino-3-hydroxytetrahydrothiophene hydrobromide

Database IDs

• MDL Number: MFCD06799739
• PubChem SID: 160977163
• PubChem CID: 44667856

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false