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142035-52-7 | 3-Buten-2-ol, 4-(phenylthio)-, acetate, (S)- (9CI)
CAS No: 142035-52-7 Catalog No: AG001HLV MDL No:
Product Description
Catalog Number:
AG001HLV
Chemical Name:
3-Buten-2-ol, 4-(phenylthio)-, acetate, (S)- (9CI)
CAS Number:
142035-52-7
Molecular Formula:
C12H14O2S
Molecular Weight:
222.3034
IUPAC Name:
acetic acid;4-phenylsulfanylbut-3-en-2-ol
InChI:
InChI=1S/C10H12OS.C2H4O2/c1-9(11)7-8-12-10-5-3-2-4-6-10;1-2(3)4/h2-9,11H,1H3;1H3,(H,3,4)
InChI Key:
XWUZGKXWQZFSDZ-UHFFFAOYSA-N
SMILES:
C[C@H](OC(=O)C)C=CSc1ccccc1
Properties
Complexity:
170
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:
3
Topological Polar Surface Area:
82.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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