Cyclopropyl isothiocyanate

C4H5NSCAS 56601-42-499.15 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C4H5NS
Molar mass
99.15 g/mol
Exact mass
99.0143 Da
logP
1.25Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Corrosive (GHS05)Acute Toxic (GHS06)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number
56601-42-4
SMILES
S=C=NC1CC1
InChIKey
JGFBQFKZKSSODQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2

Weigh it out

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

Names and synonyms

2 names
  • Cyclopropane, isothiocyanato-
  • Isothiocyanatocyclopropane

Work with Cyclopropyl 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

Cyclopentyl isothiocyanate33522-03-178 % similar Cyclohexyl isothiocyanate1122-82-374 % similar Isopropyl isothiocyanate2253-73-843 % similar sec-Butyl isothiocyanate4426-79-340 % similar 2-Isothiocyanatoheptane21663-51-438 % similar N,N′-Dicyclohexylcarbodiimide538-75-036 % similar Hydrogenated MDI5124-30-135 % similar trans-1-Isocyanato-4-methylcyclohexane32175-00-133 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Thiophen-3-amine17721-06-1 2-Methylthiazole3581-87-1 5-Methylthiazole3581-89-3 Allyl isothiocyanate57-06-7 4-Methylthiazole693-95-8

Elsewhere

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