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Home > Other Heterocycles > 93000-72-7
93000-72-7 | 6-Oxabicyclo[3.2.1]oct-3-en-7-one, 1-(phenylthio)-
CAS No: 93000-72-7 Catalog No: AG006JHS MDL No:
Product Description
Catalog Number:
AG006JHS
Chemical Name:
6-Oxabicyclo[3.2.1]oct-3-en-7-one, 1-(phenylthio)-
CAS Number:
93000-72-7
Molecular Formula:
C13H12O2S
Molecular Weight:
232.2982
IUPAC Name:
1-phenylsulfanyl-6-oxabicyclo[3.2.1]oct-3-en-7-one
InChI:
InChI=1S/C13H12O2S/c14-12-13(8-4-5-10(9-13)15-12)16-11-6-2-1-3-7-11/h1-7,10H,8-9H2
InChI Key:
PIZACEZFYQCZLP-UHFFFAOYSA-N
SMILES:
O=C1OC2CC1(CC=C2)Sc1ccccc1
Properties
Complexity:
320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
232.056g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
232.297g/mol
Monoisotopic Mass:
232.056g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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