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Home > Other Building Blocks > 89217-53-8
89217-53-8 | 9H-Xanthen-9-one, 2-(ethylthio)-6-(1H-tetrazol-5-yl)-
CAS No: 89217-53-8 Catalog No: AG0044PU MDL No:
Product Description
Catalog Number:
AG0044PU
Chemical Name:
9H-Xanthen-9-one, 2-(ethylthio)-6-(1H-tetrazol-5-yl)-
CAS Number:
89217-53-8
Molecular Formula:
C16H12N4O2S
Molecular Weight:
324.3571
IUPAC Name:
2-ethylsulfanyl-6-(2H-tetrazol-5-yl)xanthen-9-one
InChI:
InChI=1S/C16H12N4O2S/c1-2-23-10-4-6-13-12(8-10)15(21)11-5-3-9(7-14(11)22-13)16-17-19-20-18-16/h3-8H,2H2,1H3,(H,17,18,19,20)
InChI Key:
DXYXTQGHCHDDLO-UHFFFAOYSA-N
SMILES:
CCSc1ccc2c(c1)c(=O)c1c(o2)cc(cc1)c1[nH]nnn1
Properties
Complexity:
452
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
324.358g/mol
Monoisotopic Mass:
324.068g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
106A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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