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88957-53-3 | 2(5H)-Thiophenone, 4-hydroxy-5-methyl-5-(phenylmethyl)-
CAS No: 88957-53-3 Catalog No: AG0046K4 MDL No:
Product Description
Catalog Number:
AG0046K4
Chemical Name:
2(5H)-Thiophenone, 4-hydroxy-5-methyl-5-(phenylmethyl)-
CAS Number:
88957-53-3
Molecular Formula:
C12H12O2S
Molecular Weight:
220.2875
IUPAC Name:
5-benzyl-4-hydroxy-5-methylthiophen-2-one
InChI:
InChI=1S/C12H12O2S/c1-12(10(13)7-11(14)15-12)8-9-5-3-2-4-6-9/h2-7,13H,8H2,1H3
InChI Key:
VGOPREDXVJJTKZ-UHFFFAOYSA-N
SMILES:
OC1=CC(=O)SC1(C)Cc1ccccc1
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.056g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
220.286g/mol
Monoisotopic Mass:
220.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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