[(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanethiol

• ChemBase ID: 178564
• Molecular Formular: C11H16N2S
• Molecular Mass: 208.32314
• Monoisotopic Mass: 208.10341952
• SMILES: c1cncc(c1)[C@@H]1[C@H](CCN1C)CS
• Canonical SMILES: SC[C@H]1CCN([C@@H]1c1cccnc1)C
• InChI: InChI=1S/C11H16N2S/c1-13-6-4-10(8-14)11(13)9-3-2-5-12-7-9/h2-3,5,7,10-11,14H,4,6,8H2,1H3/t10-,11-/m1/s1
• InChIKey: YZZOQRDSBWHFON-GHMZBOCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanethiol
• IUPAC Traditional name: [(2S,3S)-1-methyl-2-(pyridin-3-yl)pyrrolidin-3-yl]methanethiol
• Synonyms: rac-trans 3'-Thiomethyl Nicotine Dihydrochloride

Database IDs

• CAS Number: 1246820-13-2
• PubChem SID: 164234474
• PubChem CID: 29987453

CALCULATED PROPERTIES

• Acid pKa: 10.185675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7940465
• LogD (pH = 7.4): -0.1801237
• Log P: 1.1451012
• Molar Refractivity: 61.9851 cm^3
• Polarizability: 24.341057 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol; Water
• Apperance: White to Off-White Solid
• Melting Point: 171-175°C (dec.)

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere