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136847-16-0 | Propanoic acid, 2-[[(4-methoxyphenyl)methyl]thio]-2-methyl-
CAS No: 136847-16-0 Catalog No: AG0012GW MDL No:
Product Description
Catalog Number:
AG0012GW
Chemical Name:
Propanoic acid, 2-[[(4-methoxyphenyl)methyl]thio]-2-methyl-
CAS Number:
136847-16-0
Molecular Formula:
C12H16O3S
Molecular Weight:
240.3186
IUPAC Name:
2-[(4-methoxyphenyl)methylsulfanyl]-2-methylpropanoic acid
InChI:
InChI=1S/C12H16O3S/c1-12(2,11(13)14)16-8-9-4-6-10(15-3)7-5-9/h4-7H,8H2,1-3H3,(H,13,14)
InChI Key:
YEQXAKXVYYOSRB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)CSC(C(=O)O)(C)C
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
240.082g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
240.317g/mol
Monoisotopic Mass:
240.082g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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