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2593-56-8 | 1,4-Naphthalenedione, 2-(ethylthio)-3-methyl-
CAS No: 2593-56-8 Catalog No: AG002R43 MDL No:
Product Description
Catalog Number:
AG002R43
Chemical Name:
1,4-Naphthalenedione, 2-(ethylthio)-3-methyl-
CAS Number:
2593-56-8
Molecular Formula:
C13H12O2S
Molecular Weight:
232.2982
IUPAC Name:
2-ethylsulfanyl-3-methylnaphthalene-1,4-dione
InChI:
InChI=1S/C13H12O2S/c1-3-16-13-8(2)11(14)9-6-4-5-7-10(9)12(13)15/h4-7H,3H2,1-2H3
InChI Key:
AAPLOQZFUUYECE-UHFFFAOYSA-N
SMILES:
CCSC1=C(C)C(=O)c2c(C1=O)cccc2
NSC Number:
90452
Properties
Complexity:
357
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.056g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.297g/mol
Monoisotopic Mass:
232.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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