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124492-04-2 | 1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CAS No: 124492-04-2 Catalog No: AG000M3S MDL No:
Product Description
Catalog Number:
AG000M3S
Chemical Name:
1,4-Dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
CAS Number:
124492-04-2
Molecular Formula:
C7H11NO2S2
Molecular Weight:
205.2977
IUPAC Name:
1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid
InChI:
InChI=1S/C7H11NO2S2/c9-6(10)5-3-7(4-8-5)11-1-2-12-7/h5,8H,1-4H2,(H,9,10)
InChI Key:
PRRCQQGBVXMEKW-UHFFFAOYSA-N
SMILES:
OC(=O)C1NCC2(C1)SCCS2
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
205.023g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
205.29g/mol
Monoisotopic Mass:
205.023g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
99.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-1.7
Literature
| Title | Journal |
|---|---|
| Towards the second generation of Boceprevir: Dithianes as an alternative P2 substituent for 2,2-dimethyl cycloproyl proline in HCV NS3 protease inhibitors. | Bioorganic & medicinal chemistry letters 20100301 |
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