tert-Butyl isothiocyanate

C₅H₉NSCAS 590-42-1115.19 g/mol

Open in Covalent MOL file

Isothiocyanate

Properties

Molecular formula: C₅H₉NS
Molar mass: 115.19 g/mol
Exact mass: 115.0456 Da
Melting point: 10.5 °C
Boiling point: 140 °C
logP: 1.89Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor97.8% of notifiers
H301 Toxic if swallowed97.8% of notifiers
H311 Toxic in contact with skin97.8% of notifiers
H319 Causes serious eye irritation88.9% of notifiers
H331 Toxic if inhaled88.9% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

590-42-1

SMILES

CC(C)(C)N=C=S

InChIKey

ZFWFRTVIIMTOLY-UHFFFAOYSA-N

InChI

InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3

Weigh it out

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

Names and synonyms

4 names

Propane, 2-isothiocyanato-2-methyl-
Isothiocyanic acid, tert-butyl ester
2-Isothiocyanato-2-methylpropane
1,1-Dimethylethyl isothiocyanate

Work with tert-Butyl 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

N,N′-Methanetetraylbis[2-methyl-2-propanamine]691-24-750 % similar 1,1,3,3-Tetramethylbutyl isothiocyanate17701-76-744 % similar tert-Butyl isocyanate1609-86-543 % similar Methyl isothiocyanate556-61-635 % similar Adamantyl isothiocyanate4411-26-135 % similar Trityl isothiocyanate1726-94-933 % similar Isopropyl isothiocyanate2253-73-830 % similar Trimethylsilyl isothiocyanate2290-65-530 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

sec-Butyl isothiocyanate4426-79-3 Isobutyl isothiocyanate591-82-2 Butyl isothiocyanate592-82-5 Butyl thiocyanate628-83-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook