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Tert-Butyl Isothiocyanate

CAS No.:
590-42-1
Catalog Number:
AG0035N6
Molecular Formula:
C5H9NS
Molecular Weight:
115.1967
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1g
97%(GC)
In Stock USA
United States
$112
- +
5g
97%(GC)
In Stock USA
United States
$164
- +
Product Description
Catalog Number:
AG0035N6
Chemical Name:
Tert-Butyl Isothiocyanate
CAS Number:
590-42-1
Molecular Formula:
C5H9NS
Molecular Weight:
115.1967
MDL Number:
MFCD00004816
IUPAC Name:
2-isothiocyanato-2-methylpropane
InChI:
InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChI Key:
ZFWFRTVIIMTOLY-UHFFFAOYSA-N
SMILES:
S=C=NC(C)(C)C
EC Number:
209-682-6
Properties
Complexity:
95.1  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
115.046g/mol
Formal Charge:
0
Heavy Atom Count:
7  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
115.194g/mol
Monoisotopic Mass:
115.046g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6  
Literature
Title Journal
Fixation of carbon dioxide and related small molecules by a bifunctional frustrated pyrazolylborane Lewis pair. Dalton transactions (Cambridge, England : 2003) 20120814
Biodegradation of buprofezin by Rhodococcus sp. strain YL-1 isolated from rice field soil. Journal of agricultural and food chemistry 20120314
Allyl-, butyl- and phenylethyl-isothiocyanate activate Nrf2 in cultured fibroblasts. Pharmacological research 20110301
Semiquantitative analysis of 3-butenyl isothiocyanate to monitor an off-flavor in mustard seeds and glycosinolates screening for origin identification. Journal of agricultural and food chemistry 20100324
Effects of eleven isothiocyanates on P450 2A6- and 2A13-catalyzed coumarin 7-hydroxylation. Chemical research in toxicology 20070901
Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity. Current drug metabolism 20051001
Spectral studies of tert-butyl isothiocyanate-inactivated P450 2E1. Biochemistry 20010619
Properties