Home Other Building Blocks 2-(benzylsulfanyl)-3-methylbutanoic acid

2-(benzylsulfanyl)-3-methylbutanoic acid

CAS No.:
1016686-85-3
Catalog Number:
AG01A9VV
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
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Product Description
Catalog Number:
AG01A9VV
Chemical Name:
2-(benzylsulfanyl)-3-methylbutanoic acid
CAS Number:
1016686-85-3
Molecular Formula:
C12H16O2S
Molecular Weight:
224.3192
MDL Number:
MFCD09815006
IUPAC Name:
2-benzylsulfanyl-3-methylbutanoic acid
InChI:
InChI=1S/C12H16O2S/c1-9(2)11(12(13)14)15-8-10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3,(H,13,14)
InChI Key:
VSFWVVQDXPXBAF-UHFFFAOYSA-N
SMILES:
CC(C(C(=O)O)SCc1ccccc1)C
Properties
Complexity:
198  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
224.087g/mol
Formal Charge:
0
Heavy Atom Count:
15  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
224.318g/mol
Monoisotopic Mass:
224.087g/mol
Rotatable Bond Count:
5  
Topological Polar Surface Area:
62.6A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3  
Properties