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Home Other Building Blocks 1-Adamantyl isothiocyanate

1-Adamantyl isothiocyanate

CAS No.:
4411-26-1
Catalog Number:
AG003DX3
Molecular Formula:
C11H15NS
Molecular Weight:
193.3085
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
95%
In Stock USA
United States
$63
- +
5g
95%
In Stock USA
United States
$125
- +
Product Description
Catalog Number:
AG003DX3
Chemical Name:
1-Adamantyl isothiocyanate
CAS Number:
4411-26-1
Molecular Formula:
C11H15NS
Molecular Weight:
193.3085
MDL Number:
MFCD00074736
IUPAC Name:
1-isothiocyanatoadamantane
InChI:
InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2
InChI Key:
YPKFLUARLJRPQM-UHFFFAOYSA-N
SMILES:
S=C=NC12CC3CC(C2)CC(C1)C3
EC Number:
224-564-4
NSC Number:
529585
Properties
Complexity:
237  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
193.093g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
193.308g/mol
Monoisotopic Mass:
193.093g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  
Literature
Title Journal
Cytotoxic properties of Adamantyl isothiocyanate and potential in vivo metabolite adamantyl-N-acetylcystein in gynecological cancer cells. Chemical biology & drug design 20120101
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. Bioorganic & medicinal chemistry letters 20101101
Synthesis, antimicrobial, and anti-inflammatory activities of novel 2-(1-adamantyl)-5-substituted-1,3,4-oxadiazoles and 2-(1-adamantylamino)-5-substituted-1,3,4-thiadiazoles. European journal of medicinal chemistry 20070201
Carbonic anhydrase inhibitors: aromatic and heterocyclic sulfonamides incorporating adamantyl moieties with strong anticonvulsant activity. Bioorganic & medicinal chemistry 20040515
Properties