{6-[5-(sulfanylmethyl)pyridin-2-yl]pyridin-3-yl}methanethiol

• ChemBase ID: 143254
• Molecular Formular: C12H12N2S2
• Molecular Mass: 248.36708
• Monoisotopic Mass: 248.04419039
• SMILES: c1cc(ncc1CS)c1ccc(cn1)CS
• Canonical SMILES: SCc1ccc(nc1)c1ccc(cn1)CS
• InChI: InChI=1S/C12H12N2S2/c15-7-9-1-3-11(13-5-9)12-4-2-10(8-16)6-14-12/h1-6,15-16H,7-8H2
• InChIKey: ZMDCFZNTOOSOBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {6-[5-(sulfanylmethyl)pyridin-2-yl]pyridin-3-yl}methanethiol
• IUPAC Traditional name: {6-[5-(sulfanylmethyl)pyridin-2-yl]pyridin-3-yl}methanethiol
• Synonyms: 5,5′-Bis(mercaptomethyl)-2,2′-bipyridine; 5,5′-双(巯甲基)-2,2′-联吡啶

Database IDs

• CAS Number: 894105-98-7
• MDL Number: MFCD16621413
• PubChem SID: 162237475
• PubChem CID: 71310908

CALCULATED PROPERTIES

• Acid pKa: 9.615981
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9234223
• LogD (pH = 7.4): 2.9224012
• Log P: 2.9248662
• Molar Refractivity: 71.8254 cm^3
• Polarizability: 29.32832 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 136-140 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H12N2S2

DETAILS

Sigma Aldrich - 711241

Packaging
500 mg in glass bottle