Home Other Building Blocks 3-(benzylsulfanyl)pentane-2,4-dione

3-(benzylsulfanyl)pentane-2,4-dione

CAS No.:
16601-30-2
Catalog Number:
AG01A6XT
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
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Product Description
Catalog Number:
AG01A6XT
Chemical Name:
3-(benzylsulfanyl)pentane-2,4-dione
CAS Number:
16601-30-2
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
MDL Number:
MFCD25970479
IUPAC Name:
3-benzylsulfanylpentane-2,4-dione
InChI:
InChI=1S/C12H14O2S/c1-9(13)12(10(2)14)15-8-11-6-4-3-5-7-11/h3-7,12H,8H2,1-2H3
InChI Key:
BQBHNYXOXPLCDV-UHFFFAOYSA-N
SMILES:
CC(=O)C(C(=O)C)SCc1ccccc1
Properties
Complexity:
218  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.071g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.302g/mol
Monoisotopic Mass:
222.071g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Properties