N-Nitrosothioproline

Synopsis, Chemistry

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Also known as: 86594-16-3, (4r)-3-nitroso-1,3-thiazolidine-4-carboxylic acid, N-nitroso-l-thioproline, (4r)-n-nitroso thiazolidine-4-carboxylic acid, Ppv8hs2k7j, Unii-ppv8hs2k7j

Molecular Formula

C₄H₆N₂O₃S

Molecular Weight

162.17 g/mol

InChI Key

LGLMHMRNPVACGS-VKHMYHEASA-N

FDA UNII

PPV8HS2K7J

1 2D Structure

N-Nitrosothioproline

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R)-3-nitroso-1,3-thiazolidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)/t3-/m0/s1

2.1.3 InChI Key

LGLMHMRNPVACGS-VKHMYHEASA-N

2.1.4 Canonical SMILES

C1C(N(CS1)N=O)C(=O)O

2.1.5 Isomeric SMILES

C1[C@H](N(CS1)N=O)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

PPV8HS2K7J

2.3 Synonyms

2.3.1 MeSH Synonyms

1. N-nitroso-l-thioproline

2.3.2 Depositor-Supplied Synonyms

1. 86594-16-3

2. (4r)-3-nitroso-1,3-thiazolidine-4-carboxylic Acid

3. N-nitroso-l-thioproline

4. (4r)-n-nitroso Thiazolidine-4-carboxylic Acid

5. Ppv8hs2k7j

6. Unii-ppv8hs2k7j

7. Dtxsid601006946

8. Zinc31351564

9. (4r)-

10. 4-thiazolidinecarboxylic Acid, 3-nitroso-, (r)-

11. 4-thiazolidinecarboxylic Acid, 3-nitroso-, (4r)-

12. (4r)-3-nitroso-4-thiazolidinecarboxylic Acid

13. 3-nitroso-4-thiazolidinecarboxylic Acid, (r)-

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₄H₆N₂O₃S
Molecular Weight	162.17 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	1
Exact Mass	162.00991323 g/mol
Monoisotopic Mass	162.00991323 g/mol
Topological Polar Surface Area	95.3 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	163
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	1