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30922-68-0 | 9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-[[(methylsulfonyl)oxy]methyl]-
CAS No: 30922-68-0 Catalog No: AG0031NX MDL No:
Product Description
Catalog Number:
AG0031NX
Chemical Name:
9H-Thioxanthen-9-one, 1-[[2-(diethylamino)ethyl]amino]-4-[[(methylsulfonyl)oxy]methyl]-
CAS Number:
30922-68-0
Molecular Formula:
C21H26N2O4S2
Molecular Weight:
434.5721
IUPAC Name:
[1-[2-(diethylamino)ethylamino]-9-oxothioxanthen-4-yl]methyl methanesulfonate
InChI:
InChI=1S/C21H26N2O4S2/c1-4-23(5-2)13-12-22-17-11-10-15(14-27-29(3,25)26)21-19(17)20(24)16-8-6-7-9-18(16)28-21/h6-11,22H,4-5,12-14H2,1-3H3
InChI Key:
YYOFXKOUMJOLIW-UHFFFAOYSA-N
SMILES:
CCN(CCNc1ccc(c2c1c(=O)c1c(s2)cccc1)COS(=O)(=O)C)CC
Properties
Complexity:
648
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
434.133g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
434.569g/mol
Monoisotopic Mass:
434.133g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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