3-Methylthiopropyl isothiocyanate

C₅H₉NS₂CAS 505-79-3147.25 g/mol

Open in Covalent MOL file

Isothiocyanate Sulfide

Properties

Molecular formula: C₅H₉NS₂
Molar mass: 147.25 g/mol
Exact mass: 147.0176 Da
Density: 1.099–1.105 g/mL
Boiling point: 116 °C (at 9 Torr)
logP: 1.84Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed92.7% of notifiers
H311 Toxic in contact with skin94.3% of notifiers
H315 Causes skin irritation95.4% of notifiers
H319 Causes serious eye irritation97% of notifiers
H330 Fatal if inhaled94.3% of notifiers
H335 May cause respiratory irritation94.5% of notifiers
H400 Very toxic to aquatic life88.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects88.8% of notifiers

Aggregated from 1,449 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

505-79-3

SMILES

CSCCCN=C=S

InChIKey

LDKSCZJUIURGMW-UHFFFAOYSA-N

InChI

InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

Weigh it out

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

Names and synonyms

7 names

Propane, 1-isothiocyanato-3-(methylthio)-
Isothiocyanic acid, 3-(methylthio)propyl ester
1-Isothiocyanato-3-(methylthio)propane
Iberverin
3-Methylsulfanylpropylisothiocyanate
1-Isothiocyanato-3-(methylsulfanyl)propane
1-Isothiocyanato-3-methylsulfanylpropane

Work with 3-Methylthiopropyl 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

1,4-Diisothiocyanatobutane4430-51-757 % similar Butyl isothiocyanate592-82-552 % similar Pentyl isothiocyanate629-12-950 % similar Dodecyl isothiocyanate1072-32-848 % similar 1-Isothiocyanatooctadecane2877-26-148 % similar Tetradecyl isothiocyanate3224-48-448 % similar Hexyl isothiocyanate4404-45-948 % similar Heptyl isothiocyanate4426-83-948 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook