Thiiraneacetonitrile

Base Information

• Chemical Name: Thiiraneacetonitrile
• CAS No.: 58130-93-1
• Molecular Formula: C4H5NS
• Molecular Weight: 99.1542
• DSSTox Substance ID: DTXSID20973702
• Nikkaji Number: J410.717I
• Wikidata: Q82957723
• Metabolomics Workbench ID: 48277
• Mol file: 58130-93-1.mol

Synonyms:3,4-epithiobutanenitrile;3,4-epithiobutanenitrile, (+-)-isomer;3,4-epithiobutanenitrile, (35S(+-))-isomer;1-cyano-2,3-epithiopropane

Chemical Property of Thiiraneacetonitrile

Chemical Property:

• Vapor Pressure: 0.0336mmHg at 25°C
• Boiling Point: 242.6°Cat760mmHg
• Flash Point: 100.5°C
• PSA: 49.09000
• Density: 1.184g/cm³
• LogP: 1.01548
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 99.01427034
• Heavy Atom Count: 6
• Complexity: 91

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(S1)CC#N

Technology Process of Thiiraneacetonitrile

There total 3 articles about Thiiraneacetonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C10H16NO10S2(1-) → D-Glucose (2280-44-6) + 2-(thiiran-2-yl)acetonitrile (58130-93-1) + N-allyl isothiocyanate (57-06-7,58391-87-0)

Guidance literature:

With Caswell No_. 366; thioglucosidase; p,p'-DDT; ammonium ferric sulfate; sodium chloride; In various solvent(s); at 25 ℃;

DOI:10.1016/S0031-9422(00)83521-9

Reference yield:

sinigrin (3952-98-5) + potassium 3-butenylglucosinolate → 4,5-epithiopentanenitrile (54096-45-6,76786-81-7) + allyl thiocyanate (764-49-8) + 4-isothiocyanato-1-butene (3386-97-8) + 2-(thiiran-2-yl)acetonitrile (58130-93-1) + N-allyl isothiocyanate (57-06-7,58391-87-0)

Guidance literature:

With Crambe abessynica var. Prophet seed flour; Mechanism; Product distribution; var. educt ratio;

DOI:10.1016/S0031-9422(00)86982-4

Reference yield:

allylglucosinolate → 2-(thiiran-2-yl)acetonitrile (58130-93-1)

Guidance literature:

With ammonium iron (II) sulfate; DL-dithiothreitol; acetate buffer; epithiospecifier protein; sodium chloride; thioglucosidase; at 25 ℃; for 6h;

DOI:10.1016/0031-9422(82)83011-2

upstream raw materials:

sinigrin

Refernces

• 1、 Petroski, Richard J.,Kwolek, William F.. "INTERACTIONS OF A FUNGAL THIOGLUCOSIDE GLUCOHYDROLASE AND CRUCIFEROUS PLANT EPITHIOSPECIFIER PROTEIN TO FORM 1-CYANOEPITHIOALKANES: IMPLICATIONS OF AN ALLOSTERIC MECHANISM". . p. 213 - 216. Retrieved 2007/10/02.