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113917-79-6 | 2,5-Pyrrolidinedione, 1-[[(3-methoxyphenyl)methyl]thio]-
CAS No: 113917-79-6 Catalog No: AG000A2K MDL No:
Product Description
Catalog Number:
AG000A2K
Chemical Name:
2,5-Pyrrolidinedione, 1-[[(3-methoxyphenyl)methyl]thio]-
CAS Number:
113917-79-6
Molecular Formula:
C12H13NO3S
Molecular Weight:
251.3015
IUPAC Name:
1-[(3-methoxyphenyl)methylsulfanyl]pyrrolidine-2,5-dione
InChI:
InChI=1S/C12H13NO3S/c1-16-10-4-2-3-9(7-10)8-17-13-11(14)5-6-12(13)15/h2-4,7H,5-6,8H2,1H3
InChI Key:
APGZTTWXXNPHCE-UHFFFAOYSA-N
SMILES:
COc1cccc(c1)CSN1C(=O)CCC1=O
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.062g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.3g/mol
Monoisotopic Mass:
251.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
71.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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