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88518-98-3 | 7H-Pyrano[3,2-e]benzoxazol-7-one, 2-[(hydroxymethyl)thio]-9-methyl-
CAS No: 88518-98-3 Catalog No: AG0048TO MDL No:
Product Description
Catalog Number:
AG0048TO
Chemical Name:
7H-Pyrano[3,2-e]benzoxazol-7-one, 2-[(hydroxymethyl)thio]-9-methyl-
CAS Number:
88518-98-3
Molecular Formula:
C12H9NO4S
Molecular Weight:
263.2692
IUPAC Name:
2-(hydroxymethylsulfanyl)-9-methylpyrano[3,2-e][1,3]benzoxazol-7-one
InChI:
InChI=1S/C12H9NO4S/c1-6-4-9(15)16-7-2-3-8-11(10(6)7)13-12(17-8)18-5-14/h2-4,14H,5H2,1H3
InChI Key:
SWZXCMDKQNUPKV-UHFFFAOYSA-N
SMILES:
OCSc1oc2c(n1)c1c(C)cc(=O)oc1cc2
Properties
Complexity:
386
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.025g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
263.267g/mol
Monoisotopic Mass:
263.025g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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