heptadecane-1-thiol

• ChemBase ID: 109545
• Molecular Formular: C17H36S
• Molecular Mass: 272.53274
• Monoisotopic Mass: 272.25377215
• SMILES: CCCCCCCCCCCCCCCCCS
• Canonical SMILES: CCCCCCCCCCCCCCCCCS
• InChI: InChI=1S/C17H36S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h18H,2-17H2,1H3
• InChIKey: FXOGYMXDUYOYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: heptadecane-1-thiol
• IUPAC Traditional name: heptadecane-1-thiol
• Synonyms: HEPTADECYL MERCAPTAN

Database IDs

• CAS Number: 53193-22-9
• PubChem SID: 162096283
• PubChem CID: 534581

CALCULATED PROPERTIES

• Acid pKa: 10.200824
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 7.836076
• LogD (pH = 7.4): 7.835447
• Log P: 7.836084
• Molar Refractivity: 87.9765 cm^3
• Polarizability: 35.17711 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05211533

MP Biomedicals Rare Chemical collection