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80087-26-9 | 2-Propanone,1-[(1-methyl-1H-tetrazol-5-yl)thio]-
CAS No: 80087-26-9 Catalog No: AG00558A MDL No:MFCD01757526
Product Description
Catalog Number:
AG00558A
Chemical Name:
2-Propanone,1-[(1-methyl-1H-tetrazol-5-yl)thio]-
CAS Number:
80087-26-9
Molecular Formula:
C5H8N4OS
Molecular Weight:
172.2082
MDL Number:
MFCD01757526
IUPAC Name:
1-(1-methyltetrazol-5-yl)sulfanylpropan-2-one
InChI:
InChI=1S/C5H8N4OS/c1-4(10)3-11-5-6-7-8-9(5)2/h3H2,1-2H3
InChI Key:
SRWOHNSVTLKUQP-UHFFFAOYSA-N
SMILES:
CC(=O)CSc1nnnn1C
Properties
Complexity:
153
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.042g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.206g/mol
Monoisotopic Mass:
172.042g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
86A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.1
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