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88369-16-8 | 2H-Thiopyran-2-one, 6-methyl-4-[(phenylmethyl)thio]-
CAS No: 88369-16-8 Catalog No: AG004J0U MDL No:
Product Description
Catalog Number:
AG004J0U
Chemical Name:
2H-Thiopyran-2-one, 6-methyl-4-[(phenylmethyl)thio]-
CAS Number:
88369-16-8
Molecular Formula:
C13H12OS2
Molecular Weight:
248.3638
IUPAC Name:
4-benzylsulfanyl-6-methylthiopyran-2-one
InChI:
InChI=1S/C13H12OS2/c1-10-7-12(8-13(14)16-10)15-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChI Key:
BTQFMWHFNNFWSZ-UHFFFAOYSA-N
SMILES:
Cc1cc(SCc2ccccc2)cc(=O)s1
Properties
Complexity:
325
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
248.033g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
248.358g/mol
Monoisotopic Mass:
248.033g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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