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41834-90-6 | Methallyl isothiocyanate
CAS No: 41834-90-6 Catalog No: AG003RHN MDL No:
Product Description
Catalog Number:
AG003RHN
Chemical Name:
Methallyl isothiocyanate
CAS Number:
41834-90-6
Molecular Formula:
C5H7NS
Molecular Weight:
113.1808
IUPAC Name:
3-isothiocyanato-2-methylprop-1-ene
InChI:
InChI=1S/C5H7NS/c1-5(2)3-6-4-7/h1,3H2,2H3
InChI Key:
SFCQVEDGNZVACI-UHFFFAOYSA-N
SMILES:
CC(=C)CN=C=S
NSC Number:
168444
Properties
Complexity:
111
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.03g/mol
Formal Charge:
0
Heavy Atom Count:
7
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.178g/mol
Monoisotopic Mass:
113.03g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
44.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
Literature
| Title | Journal |
|---|---|
| Methallyl isothiocyanate inhibits the caspase-1 activity through the inhibition of intracellular calcium levels. | Biochimie 20120301 |
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