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113446-71-2 | 2-Buten-1-ol, 4-(phenylthio)-, 1-acetate
CAS No: 113446-71-2 Catalog No: AG0008LR MDL No:
Product Description
Catalog Number:
AG0008LR
Chemical Name:
2-Buten-1-ol, 4-(phenylthio)-, 1-acetate
CAS Number:
113446-71-2
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
IUPAC Name:
acetic acid;4-phenylsulfanylbut-2-en-1-ol
InChI:
InChI=1S/C10H12OS.C2H4O2/c11-8-4-5-9-12-10-6-2-1-3-7-10;1-2(3)4/h1-7,11H,8-9H2;1H3,(H,3,4)
InChI Key:
RCFWVNRZLYWFIM-UHFFFAOYSA-N
SMILES:
CC(=O)OCC=CCSc1ccccc1
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
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:
2
Isotope Atom Count:
0
Molecular Weight:
240.317g/mol
Monoisotopic Mass:
240.082g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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