Adamantyl isothiocyanate

C11H15NSCAS 4411-26-1193.31 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C11H15NS
Molar mass
193.31 g/mol
Exact mass
193.0925 Da
Melting point
166–169 °C
logP
3.06Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
4411-26-1
SMILES
S=C=NC12CC3CC(CC(C3)C1)C2
InChIKey
YPKFLUARLJRPQM-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Tricyclo[3.3.1.13,7]decane, 1-isothiocyanato-
  • Isothiocyanic acid, 1-adamantyl ester
  • 1-Isothiocyanatotricyclo[3.3.1.13,7]decane
  • 1-Adamantyl isothiocyanate
  • 1-Isothiocyanatoadamantane
  • NSC 529585

Work with Adamantyl isothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Isocyanatoadamantane4411-25-054 % similar tert-Butyl isothiocyanate590-42-135 % similar 1-Acetamidoadamantane880-52-434 % similar 1,1,3,3-Tetramethylbutyl isothiocyanate17701-76-732 % similar 1-Cyanoadamantane23074-42-232 % similar Di-1-adamantylphosphine131211-27-331 % similar 1-Adamantylthiol34301-54-731 % similar 1-Bromoadamantane768-90-131 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(1,1-Dimethylethyl)benzenecarbothioamide57774-77-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook