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114874-31-6 | 1H-Pyrazole, 5-isothiocyanato-1-methyl-
CAS No: 114874-31-6 Catalog No: AG000FDL MDL No:
Product Description
Catalog Number:
AG000FDL
Chemical Name:
1H-Pyrazole, 5-isothiocyanato-1-methyl-
CAS Number:
114874-31-6
Molecular Formula:
C5H5N3S
Molecular Weight:
139.1783
IUPAC Name:
5-isothiocyanato-1-methylpyrazole
InChI:
InChI=1S/C5H5N3S/c1-8-5(6-4-9)2-3-7-8/h2-3H,1H3
InChI Key:
HOYIXCWFHCAPED-UHFFFAOYSA-N
SMILES:
Cn1nccc1N=C=S
Properties
Complexity:
141
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
139.02g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
139.176g/mol
Monoisotopic Mass:
139.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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