Cyclopropyl isothiocyanate - CAS 56601-42-4

Catalog:	BB029416
Product Name:	Cyclopropyl isothiocyanate
CAS:	56601-42-4
Synonyms:	isothiocyanatocyclopropane

Technical Data

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Computed Properties

IUPAC Name:	isothiocyanatocyclopropane
Description:	Cyclopropyl isothiocyanate (CAS# 56601-42-4) is a useful reactant for the preparation of N-fused imino-1,2,4-thiadiazolo isoquinoline derivatives.
Molecular Weight:	99.15
Molecular Formula:	C4H5NS
Canonical SMILES:	C1CC1N=C=S
InChI:	InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2
InChI Key:	JGFBQFKZKSSODQ-UHFFFAOYSA-N
Boiling Point:	57-59 ℃
Density:	1.07 g/cm³
Appearance:	Liquid
MDL:	MFCD00040874
LogP:	1.25160

Publication Number	Title	Priority Date
CN-112535259-A	Mustard-flavored liquid thick broad-bean sauce and preparation method thereof	20201211
CN-109497498-A	A kind of mustard flavor soy sauce and preparation method thereof	20181220
WO-2019172200-A1	Compound and polymeric compound including said compound	20180305
CN-111788206-A	Compound and polymer compound containing the same	20180305
EP-3763714-A1	Compound and polymeric compound including said compound	20180305

PMID	Publication Date	Title	Journal
23835157	20130910	Redirecting catalysis from proteolysis to perhydrolysis in subtilisin Carlsberg	Journal of biotechnology
15743176	20050310	Solid-phase total synthesis of kahalalide A and related analogues	Journal of medicinal chemistry
15665304	20050101	Attenuation of proteasome-induced proteolysis in skeletal muscle by {beta}-hydroxy-{beta}-methylbutyrate in cancer-induced muscle loss	Cancer research

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Related Functional Groups

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P284, P301+P310, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P311, P320, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	89.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	99.01427034
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	99.01427034
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1