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13137-99-0 | 2-Butanone, 4-[(1-phenyl-1H-tetrazol-5-yl)thio]-
CAS No: 13137-99-0 Catalog No: AG000W0T MDL No:
Product Description
Catalog Number:
AG000W0T
Chemical Name:
2-Butanone, 4-[(1-phenyl-1H-tetrazol-5-yl)thio]-
CAS Number:
13137-99-0
Molecular Formula:
C11H12N4OS
Molecular Weight:
248.3042
IUPAC Name:
4-(1-phenyltetrazol-5-yl)sulfanylbutan-2-one
InChI:
InChI=1S/C11H12N4OS/c1-9(16)7-8-17-11-12-13-14-15(11)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChI Key:
WEBYDXHPJADMTC-UHFFFAOYSA-N
SMILES:
CC(=O)CCSc1nnnn1c1ccccc1
Properties
Complexity:
258
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.073g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.304g/mol
Monoisotopic Mass:
248.073g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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