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321309-33-5 | Isoxazole,3-isothiocyanato-5-methyl-
CAS No: 321309-33-5 Catalog No: AG007HDN MDL No:
Product Description
Catalog Number:
AG007HDN
Chemical Name:
Isoxazole,3-isothiocyanato-5-methyl-
CAS Number:
321309-33-5
Molecular Formula:
C5H4N2OS
Molecular Weight:
140.1631
IUPAC Name:
3-isothiocyanato-5-methyl-1,2-oxazole
InChI:
InChI=1S/C5H4N2OS/c1-4-2-5(6-3-9)7-8-4/h2H,1H3
InChI Key:
YADFBVUOBWXDRZ-UHFFFAOYSA-N
SMILES:
Cc1cc(no1)N=C=S
Properties
Complexity:
144
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
140.004g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
140.16g/mol
Monoisotopic Mass:
140.004g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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