(3R,5S,7s)-adamantane-1-thiol

• ChemBase ID: 140806
• Molecular Formular: C10H16S
• Molecular Mass: 168.29904
• Monoisotopic Mass: 168.09727151
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)S
• Canonical SMILES: S[C@]12C[C@H]3C[C@@H](C2)C[C@@H](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/t7-,8+,9-,10-
• InChIKey: ADJJLNODXLXTIH-CHIWXEEVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantane-1-thiol
• IUPAC Traditional name: (3R,5S,7s)-adamantane-1-thiol
• Synonyms: 1-AD; 1-AdSH; 1-AdmSH; 1-Adamantanethiol; ADT; 1-金刚烷硫醇

Database IDs

• CAS Number: 34301-54-7
• MDL Number: MFCD00213530
• PubChem SID: 24884424; 162235046
• 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

• Apperance: solid
• Melting Point: 103-105 °C; 99-106 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36-51/53
• Safety Statements: 26-36/37-45-60-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 99% (GC)
• Empirical Formula (Hill Notation): C10H16S

DETAILS

Sigma Aldrich - 659452

Application
Reagent used to prepare 1-adamantylthio sialosides for glycosylation with mono- and oligosaccharides on treatment with NIS in triflic acid.1
Packaging
5 g in glass bottle
Protocols & Applications
Displaceable Monolayers and Microdisplacement Printing: 1-Adamantanethiol Assembly and Applications

Sigma Aldrich - 719234

Packaging
500 mg in glass bottle
Protocols & Applications
Displaceable Monolayers and Microdisplacement Printing: 1-Adamantanethiol Assembly and Applications