Home Nitriles 4-methanesulfinylbutanenitrile

4-methanesulfinylbutanenitrile

CAS No.:
61121-65-1
Catalog Number:
AG01ANEV
Molecular Formula:
C5H9NOS
Molecular Weight:
131.1961
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
Product Description
Catalog Number:
AG01ANEV
Chemical Name:
4-methanesulfinylbutanenitrile
CAS Number:
61121-65-1
Molecular Formula:
C5H9NOS
Molecular Weight:
131.1961
IUPAC Name:
4-methylsulfinylbutanenitrile
InChI:
InChI=1S/C5H9NOS/c1-8(7)5-3-2-4-6/h2-3,5H2,1H3
InChI Key:
XCDBAGVWCGHEFB-UHFFFAOYSA-N
SMILES:
N#CCCCS(=O)C
NSC Number:
321800
Properties
Complexity:
124  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
131.04g/mol
Formal Charge:
0
Heavy Atom Count:
8  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
131.193g/mol
Monoisotopic Mass:
131.04g/mol
Rotatable Bond Count:
3  
Topological Polar Surface Area:
60.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.6  
Literature
Title Journal
Analysis and anti-Helicobacter activity of sulforaphane and related compounds present in broccoli ( Brassica oleracea L.) sprouts. Journal of agricultural and food chemistry 20100609
Properties