tert-butyl N-{2-[(3-iodopyridin-2-yl)sulfanyl]ethyl}carbamate

• ChemBase ID: 297414
• Molecular Formular: C12H17IN2O2S
• Molecular Mass: 380.24505
• Monoisotopic Mass: 380.00554679
• SMILES: CC(C)(C)OC(=O)NCCSc1c(cccn1)I
• Canonical SMILES: O=C(OC(C)(C)C)NCCSc1ncccc1I
• InChI: InChI=1S/C12H17IN2O2S/c1-12(2,3)17-11(16)15-7-8-18-10-9(13)5-4-6-14-10/h4-6H,7-8H2,1-3H3,(H,15,16)
• InChIKey: FUAVRQXXNMWBGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{2-[(3-iodopyridin-2-yl)sulfanyl]ethyl}carbamate
• IUPAC Traditional name: tert-butyl N-{2-[(3-iodopyridin-2-yl)sulfanyl]ethyl}carbamate
• Synonyms: tert-Butyl 2-[(3-iodo-2-pyridyl)thio]ethylcarbamate; 2-(2-Boc-amino)ethylthio-3-iodopyridine; 2-(2-Boc-氨基)硫代乙烷-3-碘吡啶

Database IDs

• MDL Number: MFCD07781138
• PubChem SID: 180682945
• PubChem CID: 42553131

CALCULATED PROPERTIES

• Acid pKa: 13.954186
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.342487
• LogD (pH = 7.4): 3.342619
• Log P: 3.3426206
• Molar Refractivity: 83.362 cm^3
• Polarizability: 32.472126 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A