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89217-59-4 | 9H-Xanthene-3-carboxaldehyde, 7-(methylthio)-
CAS No: 89217-59-4 Catalog No: AG0044PT MDL No:
Product Description
Catalog Number:
AG0044PT
Chemical Name:
9H-Xanthene-3-carboxaldehyde, 7-(methylthio)-
CAS Number:
89217-59-4
Molecular Formula:
C15H12O2S
Molecular Weight:
256.3196
IUPAC Name:
7-methylsulfanyl-9H-xanthene-3-carbaldehyde
InChI:
InChI=1S/C15H12O2S/c1-18-13-4-5-14-12(8-13)7-11-3-2-10(9-16)6-15(11)17-14/h2-6,8-9H,7H2,1H3
InChI Key:
YPJDLOUCRVCBPN-UHFFFAOYSA-N
SMILES:
CSc1ccc2c(c1)Cc1c(O2)cc(cc1)C=O
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.056g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
256.319g/mol
Monoisotopic Mass:
256.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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