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Home Other Building Blocks Propyl isothiocyanate

Propyl isothiocyanate

CAS No.:
628-30-8
Catalog Number:
AG0035J3
Molecular Formula:
C4H7NS
Molecular Weight:
101.1701
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
5g
95%
In Stock USA
United States
$97
- +
25g
95%
In Stock USA
United States
$313
- +
100g
95%
In Stock USA
United States
$1050
- +
Product Description
Catalog Number:
AG0035J3
Chemical Name:
Propyl isothiocyanate
CAS Number:
628-30-8
Molecular Formula:
C4H7NS
Molecular Weight:
101.1701
MDL Number:
MFCD00004823
IUPAC Name:
1-isothiocyanatopropane
InChI:
InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3
InChI Key:
KKASGUHLXWAKEZ-UHFFFAOYSA-N
SMILES:
CCCN=C=S
EC Number:
211-035-8
Properties
Complexity:
63.9  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
101.03g/mol
Formal Charge:
0
Heavy Atom Count:
6  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
101.167g/mol
Monoisotopic Mass:
101.03g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
Title Journal
Genetic networks controlling structural outcome of glucosinolate activation across development. PLoS genetics 20081001
[Determination of isothiocyanates in human urine by high performance liquid chromatography]. Se pu = Chinese journal of chromatography 20040101
Properties