(1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane hydrochloride

• ChemBase ID: 135501
• Molecular Formular: C5H10ClNS
• Molecular Mass: 151.6576
• Monoisotopic Mass: 151.02224801
• SMILES: C1[C@H]2CN[C@@H]1CS2.Cl
• Canonical SMILES: C1S[C@H]2C[C@@H]1NC2.Cl
• InChI: InChI=1S/C5H9NS.ClH/c1-4-3-7-5(1)2-6-4;/h4-6H,1-3H2;1H/t4-,5-;/m0./s1
• InChIKey: SJONZERYRAVRSB-FHAQVOQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane hydrochloride
• IUPAC Traditional name: (1S,4S)-2-thia-5-azabicyclo[2.2.1]heptane hydrochloride
• Synonyms: (1S,4S)-(+)-2-Aza-5-thiabicyclo[2.2.1]heptane hydrochloride; (1S,4S)-(+)-2-氮杂-5-硫杂双环[2.2.1]庚烷 盐酸盐

Database IDs

• CAS Number: 125136-43-8
• MDL Number: MFCD20487628
• PubChem SID: 162229775
• PubChem CID: 71309281

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -3.076388
• LogD (pH = 7.4): -2.5088017
• Log P: 0.150425
• Molar Refractivity: 32.2625 cm^3
• Polarizability: 13.071821 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C5H9NS · HCl