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Details

Stereochemistry RACEMIC
Molecular Formula C5H9NS
Molecular Weight 115.197
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 2-BUTYL ISOTHIOCYANATE

SMILES

CCC(C)N=C=S

InChI

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

HIDE SMILES / InChI

Molecular Formula C5H9NS
Molecular Weight 115.197
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 1
Optical Activity ( + / - )

Approval Year

PubMed

PubMed

TitleDatePubMed
Hedge mustard (Sisymbrium officinale): chemical diversity of volatiles and their antimicrobial activity.
2010 Aug
Patents

Patents

Substance Class Chemical
Created
by admin
on Fri Dec 15 19:19:35 GMT 2023
Edited
by admin
on Fri Dec 15 19:19:35 GMT 2023
Record UNII
126JI237AW
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
2-BUTYL ISOTHIOCYANATE
Systematic Name English
2-BUTYLISOTHIOCYANATE [FHFI]
Common Name English
1-METHYLPROPYL ISOTHIOCYANATE
Systematic Name English
(±)-2-BUTYL ISOTHIOCYANATE
Systematic Name English
ISOTHIOCYANIC ACID, SEC-BUTYL ESTER
Common Name English
SEC-BUTYL ISOTHIOCYANATE
Systematic Name English
2-ISOTHIOCYANATOBUTANE
Systematic Name English
BUTANE, 2-ISOTHIOCYANATO-
Systematic Name English
2-BUTYL ISOTHIOCYANATE, (±)-
Systematic Name English
FEMA NO. 4419
Code English
Code System Code Type Description
FDA UNII
126JI237AW
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY
JECFA MONOGRAPH
1868
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY
CAS
4426-79-3
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY
EPA CompTox
DTXSID80863392
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY
PUBCHEM
78151
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY
ECHA (EC/EINECS)
224-609-8
Created by admin on Fri Dec 15 19:19:35 GMT 2023 , Edited by admin on Fri Dec 15 19:19:35 GMT 2023
PRIMARY