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Details

Stereochemistry ACHIRAL
Molecular Formula C5H7NS
Molecular Weight 113.181
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 3-BUTENYL ISOTHIOCYANATE

SMILES

C=CCCN=C=S

InChI

InChIKey=SKIHGKNFJKJXPX-UHFFFAOYSA-N
InChI=1S/C5H7NS/c1-2-3-4-6-5-7/h2H,1,3-4H2

HIDE SMILES / InChI

Molecular Formula C5H7NS
Molecular Weight 113.181
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

PubMed

PubMed

TitleDatePubMed
Simultaneous monitoring of volatile selenium and sulfur species from se accumulating plants (wild type and genetically modified) by GC/MS and GC/ICPMS using solid-phase microextraction for sample introduction.
2002 Nov 15
Effects of Brussels sprout juice on the cell cycle and adhesion of human colorectal carcinoma cells (HT29) in vitro.
2005 May 18
Comparative innate responses of the aphid parasitoid Diaeretiella rapae to alkenyl glucosinolate derived isothiocyanates, nitriles, and epithionitriles.
2008 Oct
Modifying the alkylglucosinolate profile in Arabidopsis thaliana alters the tritrophic interaction with the herbivore Brevicoryne brassicae and parasitoid Diaeretiella rapae.
2009 Aug
Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification.
2010 Mar 24
Transcript and protein profiling identify candidate gene sets of potential adaptive significance in New Zealand Pachycladon.
2010 May 20
Evaluation of antibacterial activity of 3-butenyl, 4-pentenyl, 2-phenylethyl, and benzyl isothiocyanate in Brassica vegetables.
2010 Sep
Substance Class Chemical
Created
by admin
on Fri Dec 15 19:10:16 GMT 2023
Edited
by admin
on Fri Dec 15 19:10:16 GMT 2023
Record UNII
13O98H1EW1
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-BUTENYL ISOTHIOCYANATE
FHFI  
Systematic Name English
1-BUTENE, 4-ISOTHIOCYANATO-
Systematic Name English
ISOTHIOCYANIC ACID, 3-BUTENYL ESTER
Common Name English
FEMA NO. 4418
Code English
4-ISOTHIOCYANATO-1-BUTENE
Systematic Name English
3-BUTENYL ISOTHIOCYANATE [FHFI]
Common Name English
Code System Code Type Description
ECHA (EC/EINECS)
222-209-8
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY
PUBCHEM
76922
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY
JECFA MONOGRAPH
1867
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY
FDA UNII
13O98H1EW1
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY
CAS
3386-97-8
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY
EPA CompTox
DTXSID30187494
Created by admin on Fri Dec 15 19:10:16 GMT 2023 , Edited by admin on Fri Dec 15 19:10:16 GMT 2023
PRIMARY