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88977-73-5 | 2-Butanone, 3,3-dimethyl-1-[(1H-1,2,4-triazol-1-ylmethyl)thio]-, oxime
CAS No: 88977-73-5 Catalog No: AG0046IE MDL No:
Product Description
Catalog Number:
AG0046IE
Chemical Name:
2-Butanone, 3,3-dimethyl-1-[(1H-1,2,4-triazol-1-ylmethyl)thio]-, oxime
CAS Number:
88977-73-5
Molecular Formula:
C9H16N4OS
Molecular Weight:
228.3145
IUPAC Name:
N-[3,3-dimethyl-1-(1,2,4-triazol-1-ylmethylsulfanyl)butan-2-ylidene]hydroxylamine
InChI:
InChI=1S/C9H16N4OS/c1-9(2,3)8(12-14)4-15-7-13-6-10-5-11-13/h5-6,14H,4,7H2,1-3H3
InChI Key:
OOHQXVBXJJYFAY-UHFFFAOYSA-N
SMILES:
ON=C(C(C)(C)C)CSCn1cncn1
Properties
Complexity:
227
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.104g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.314g/mol
Monoisotopic Mass:
228.104g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
88.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.1
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