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Details

Stereochemistry ACHIRAL
Molecular Formula C5H9NS
Molecular Weight 115.197
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of ISOBUTYL ISOTHIOCYANATE

SMILES

CC(C)CN=C=S

InChI

InChIKey=NSDDRJXKROCWRZ-UHFFFAOYSA-N
InChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

HIDE SMILES / InChI
Molecular Formula C5H9NS
Molecular Weight 115.197
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Unknown
149124
PubMed

PubMed

TitleDatePubMed
Trypanocidal and antileukaemic effects of the essential oils of Hagenia abyssinica, Leonotis ocymifolia, Moringa stenopetala, and their main individual constituents.
2010-10
Patents

Patents

04024183
8
04533550
1
07094801
30
20040086460
1
20050272779
1
20060041006
3
Substance Class Chemical
Created
by admin
on Mon Mar 31 20:00:06 GMT 2025
Edited
by admin
on Mon Mar 31 20:00:06 GMT 2025
Record UNII
A498ZC6Z4F
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
I-BUTYL ISOTHIOCYANATE
Preferred Name English
ISOBUTYL ISOTHIOCYANATE
FHFI  
Systematic Name English
2-METHYL-1-PROPYL ISOTHIOCYANATE
Systematic Name English
PROPANE, 1-ISOTHIOCYANATO-2-METHYL-
Systematic Name English
2-METHYLPROPYL ISOTHIOCYANATE
Systematic Name English
ISOTHIOCYANIC ACID, ISOBUTYL ESTER
Common Name English
ISOBUTYL ISOTHIOCYANATE [FHFI]
Common Name English
Code System Code Type Description
PUBCHEM
68960
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
ECHA (EC/EINECS)
209-733-2
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
JECFA MONOGRAPH
1864
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
FDA UNII
A498ZC6Z4F
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
CAS
591-82-2
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
EPA CompTox
DTXSID10207846
Created by admin on Mon Mar 31 20:00:06 GMT 2025 , Edited by admin on Mon Mar 31 20:00:06 GMT 2025
PRIMARY
NIH
NCATS
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