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823790-90-5 | 8-Thiabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 3-phenyl-, methyl ester
CAS No: 823790-90-5 Catalog No: AG004Y9H MDL No:
Product Description
Catalog Number:
AG004Y9H
Chemical Name:
8-Thiabicyclo[3.2.1]oct-2-ene-2-carboxylic acid, 3-phenyl-, methyl ester
CAS Number:
823790-90-5
Molecular Formula:
C15H16O2S
Molecular Weight:
260.3513
IUPAC Name:
methyl 3-phenyl-8-thiabicyclo[3.2.1]oct-2-ene-2-carboxylate
InChI:
InChI=1S/C15H16O2S/c1-17-15(16)14-12(10-5-3-2-4-6-10)9-11-7-8-13(14)18-11/h2-6,11,13H,7-9H2,1H3
InChI Key:
HLHMTIRJTBORDU-UHFFFAOYSA-N
SMILES:
COC(=O)C1=C(CC2SC1CC2)c1ccccc1
Properties
Complexity:
369
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.087g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.351g/mol
Monoisotopic Mass:
260.087g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
Literature
| Title | Journal |
|---|---|
| Synthesis of 8-thiabicyclo[3.2.1]octanes and their binding affinity for the dopamine and serotonin transporters. | Bioorganic & medicinal chemistry 20070115 |
| Synthesis of 8-thiabicyclo[3.2.1]oct-2-enes and their binding affinity for the dopamine and serotonin transporters. | Bioorganic & medicinal chemistry letters 20041220 |
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