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114607-85-1 | Butanoic acid, 3-hydroxy-4-(phenylthio)-, methyl ester, (S)- (9CI)
CAS No: 114607-85-1 Catalog No: AG000ETE MDL No:
Product Description
Catalog Number:
AG000ETE
Chemical Name:
Butanoic acid, 3-hydroxy-4-(phenylthio)-, methyl ester, (S)- (9CI)
CAS Number:
114607-85-1
Molecular Formula:
C11H14O3S
Molecular Weight:
226.2921
IUPAC Name:
methyl 3-hydroxy-4-phenylsulfanylbutanoate
InChI:
InChI=1S/C11H14O3S/c1-14-11(13)7-9(12)8-15-10-5-3-2-4-6-10/h2-6,9,12H,7-8H2,1H3
InChI Key:
YDLBMPUGGXCLRU-UHFFFAOYSA-N
SMILES:
COC(=O)C[C@@H](CSc1ccccc1)O
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.066g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
226.29g/mol
Monoisotopic Mass:
226.066g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
71.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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