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114059-26-6 | 2-Oxetanone, 4-(1,1-dimethylethyl)-3-(phenylthio)-, trans- (9CI)
CAS No: 114059-26-6 Catalog No: AG000AGC MDL No:
Product Description
Catalog Number:
AG000AGC
Chemical Name:
2-Oxetanone, 4-(1,1-dimethylethyl)-3-(phenylthio)-, trans- (9CI)
CAS Number:
114059-26-6
Molecular Formula:
C13H16O2S
Molecular Weight:
236.3299
IUPAC Name:
4-tert-butyl-3-phenylsulfanyloxetan-2-one
InChI:
InChI=1S/C13H16O2S/c1-13(2,3)11-10(12(14)15-11)16-9-7-5-4-6-8-9/h4-8,10-11H,1-3H3
InChI Key:
LFPBFPAPMAEBLK-UHFFFAOYSA-N
SMILES:
CC([C@@H]1OC(=O)[C@H]1Sc1ccccc1)(C)C
Properties
Complexity:
264
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.087g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.329g/mol
Monoisotopic Mass:
236.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4
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