adamantane-1-thiol

• ChemBase ID: 250549
• Molecular Formular: C10H16S
• Molecular Mass: 168.29904
• Monoisotopic Mass: 168.09727151
• SMILES: C12(CC3CC(C1)CC(C2)C3)S
• Canonical SMILES: SC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C10H16S/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2
• InChIKey: ADJJLNODXLXTIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-1-thiol
• IUPAC Traditional name: adamantane-1-thiol
• Synonyms: 1-adamantyl hydrosulfide; Adamantane-1-thiol; 1-Adamantyl hydrosulfide; 1-Mercaptoadamantane

Database IDs

• CAS Number: 34301-54-7
• MDL Number: MFCD00213530
• PubChem SID: 164306459
• PubChem CID: 99730

CALCULATED PROPERTIES

• Acid pKa: 9.926801
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6166277
• LogD (pH = 7.4): 2.6154463
• Log P: 2.6166427
• Molar Refractivity: 50.0051 cm^3
• Polarizability: 20.031086 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-106°C
• Hydrophobicity(logP): 3.305

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36-51/53
• Safety Statements: 20-26-36-45-57
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS09
• GHS Hazard statements: H300-H319-H401-H411
• GHS Precautionary statements: P280-P301+P310-P305+P351+P338-P321-P405-P501

Product Information

• Purity: 95%; 98%