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34301-54-7 molecular structure
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(3R,5S,7s)-adamantane-1-thiol

ChemBase ID: 140806
Molecular Formular: C10H16S
Molecular Mass: 168.29904
Monoisotopic Mass: 168.09727151
SMILES and InChIs

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

Cite this record

CBID:140806 http://www.chembase.cn/molecule-140806.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
34301-54-7
MDL Number
MFCD00213530
PubChem SID
24884424
162235046
PubChem CID
99730

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 99730 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.926801  H Acceptors
H Donor LogD (pH = 5.5) 2.6166277 
LogD (pH = 7.4) 2.6154463  Log P 2.6166427 
Molar Refractivity 50.0051 cm3 Polarizability 20.031086 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
solid expand Show data source
Melting Point
103-105 °C expand Show data source
99-106 °C expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
UN Number
2811 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-36-51/53 expand Show data source
Safety Statements
26-36/37-45-60-61 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H319 expand Show data source
GHS Precautionary statements
P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 2811 6.1/PG 3 expand Show data source
Purity
95% expand Show data source
99% (GC) expand Show data source
Empirical Formula (Hill Notation)
C10H16S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 659452 external link
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 external link
Packaging
500 mg in glass bottle
Protocols & Applications
Displaceable Monolayers and Microdisplacement Printing: 1-Adamantanethiol Assembly and Applications

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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