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15539-61-4 | 2-Propen-1-ol, 3-(phenylthio)-, 1-acetate
CAS No: 15539-61-4 Catalog No: AG001NVC MDL No:
Product Description
Catalog Number:
AG001NVC
Chemical Name:
2-Propen-1-ol, 3-(phenylthio)-, 1-acetate
CAS Number:
15539-61-4
Molecular Formula:
C11H12O2S
Molecular Weight:
208.2768
IUPAC Name:
acetic acid;3-phenylsulfanylprop-2-en-1-ol
InChI:
InChI=1S/C9H10OS.C2H4O2/c10-7-4-8-11-9-5-2-1-3-6-9;1-2(3)4/h1-6,8,10H,7H2;1H3,(H,3,4)
InChI Key:
CVYNYQHZPCJTCR-UHFFFAOYSA-N
SMILES:
CC(=O)OCC=CSc1ccccc1
Properties
Complexity:
148
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
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:
2
Isotope Atom Count:
0
Molecular Weight:
226.29g/mol
Monoisotopic Mass:
226.066g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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