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Details

Stereochemistry ACHIRAL
Molecular Formula C9H17NS
Molecular Weight 171.303
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 1,1,3,3-Tetramethylbutyl isothiocyanate

SMILES

CC(C)(C)CC(C)(C)N=C=S

InChI

InChIKey=KUGHMFIBHMZICO-UHFFFAOYSA-N
InChI=1S/C9H17NS/c1-8(2,3)6-9(4,5)10-7-11/h6H2,1-5H3

HIDE SMILES / InChI

Molecular Formula C9H17NS
Molecular Weight 171.303
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 19:10:43 GMT 2025
Edited
by admin
on Tue Apr 01 19:10:43 GMT 2025
Record UNII
YHD3M4V87V
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
1,1,3,3-Tetramethylbutyl isothiocyanate
Systematic Name English
AI3-23336
Preferred Name English
NSC-65473
Code English
tert-Octyl isothiocyanate
Common Name English
Pentane, 2-isothiocyanato-2,4,4-trimethyl-
Systematic Name English
2-Isothiocyanato-2,4,4-trimethylpentane
Systematic Name English
Code System Code Type Description
ECHA (EC/EINECS)
241-710-2
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY
CAS
17701-76-7
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY
PUBCHEM
87255
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY
EPA CompTox
DTXSID90170241
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY
FDA UNII
YHD3M4V87V
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY
NSC
65473
Created by admin on Tue Apr 01 19:10:43 GMT 2025 , Edited by admin on Tue Apr 01 19:10:43 GMT 2025
PRIMARY