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2593-59-1 | 1,4-Naphthalenedione, 2-methyl-3-[(phenylmethyl)thio]-
CAS No: 2593-59-1 Catalog No: AG002R42 MDL No:
Product Description
Catalog Number:
AG002R42
Chemical Name:
1,4-Naphthalenedione, 2-methyl-3-[(phenylmethyl)thio]-
CAS Number:
2593-59-1
Molecular Formula:
C18H14O2S
Molecular Weight:
294.3676
IUPAC Name:
2-benzylsulfanyl-3-methylnaphthalene-1,4-dione
InChI:
InChI=1S/C18H14O2S/c1-12-16(19)14-9-5-6-10-15(14)17(20)18(12)21-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChI Key:
DVPALWYMAIMQJF-UHFFFAOYSA-N
SMILES:
CC1=C(SCc2ccccc2)C(=O)c2c(C1=O)cccc2
NSC Number:
66457
Properties
Complexity:
460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
294.071g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
294.368g/mol
Monoisotopic Mass:
294.071g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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