1,4-Dithia-7-Azaspiro[4,4]Nonane-8-Carboxylic Acid Hydrobromide

Synopsis, Chemistry

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Also known as: 75776-79-3, K405j5wi0v, (8s)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide, 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylicacid, hydrobromide, (s)- (9ci), 1,4-dithia-7-azaspiro(4.4)nonane-8-carboxylic acid, hydrobromide (1:1), (8s)-, Unii-k405j5wi0v

Molecular Formula

C₇H₁₂BrNO₂S₂

Molecular Weight

286.2 g/mol

InChI Key

DXALUCGGSBGKIY-JEDNCBNOSA-N

FDA UNII

K405J5WI0V

1 2D Structure

1,4-Dithia-7-Azaspiro[4,4]Nonane-8-Carboxylic Acid Hydrobromide

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic acid;hydrobromide

2.1.2 InChI

InChI=1S/C7H11NO2S2.BrH/c9-6(10)5-3-7(4-8-5)11-1-2-12-7;/h5,8H,1-4H2,(H,9,10);1H/t5-;/m0./s1

2.1.3 InChI Key

DXALUCGGSBGKIY-JEDNCBNOSA-N

2.1.4 Canonical SMILES

C1CSC2(S1)CC(NC2)C(=O)O.Br

2.1.5 Isomeric SMILES

C1CSC2(S1)C[C@H](NC2)C(=O)O.Br

2.2 Other Identifiers

2.2.1 UNII

K405J5WI0V

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 75776-79-3

2. K405j5wi0v

3. (8s)-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic Acid;hydrobromide

4. 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylicacid, Hydrobromide, (s)- (9ci)

5. 1,4-dithia-7-azaspiro(4.4)nonane-8-carboxylic Acid, Hydrobromide (1:1), (8s)-

6. Unii-k405j5wi0v

7. Schembl7340173

8. Dtxsid70997175

9. Akos015961634

10. Ac-1243

11. 1,4-dithia-7-azaspiro[4.4]nonane-8-carboxylic Acid--hydrogen Bromide (1/1)

12. 1219394-47-4

2.4 Create Date

2007-02-08

3 Chemical and Physical Properties

Molecular Formula	C₇H₁₂BrNO₂S₂
Molecular Weight	286.2 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	284.94928 g/mol
Monoisotopic Mass	284.94928 g/mol
Topological Polar Surface Area	99.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	204
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2