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Overview of Cis-4-Phenylthio-L-Proline

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(4S)-4-(Phenylthio)-L-proline Hydrochloride
PharmaCompass
  • Chemistry
(4S)-4-(Phenylthio)-L-proline Hydrochloride
Also known as: Cis-4-phenylthio-l-proline hydrochloride, 105107-84-4, Ak-50651, C11h14clno2s, (2s,4s)-4-(phenylthio)pyrrolidine-2-carboxylic acid hydrochloride, (2s,4s)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid hydrochloride
Molecular Formula
C11H14ClNO2S
Molecular Weight
259.748  g/mol
InChI Key
XXNAGGDFBCTLQA-IYPAPVHQSA-N

1 2D Structure

(4S)-4-(Phenylthio)-L-proline Hydrochloride

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S,4S)-4-phenylsulfanylpyrrolidine-2-carboxylic acid;hydrochloride
2.1.2 InChI
InChI=1S/C11H13NO2S.ClH/c13-11(14)10-6-9(7-12-10)15-8-4-2-1-3-5-8;/h1-5,9-10,12H,6-7H2,(H,13,14);1H/t9-,10-;/m0./s1
2.1.3 InChI Key
XXNAGGDFBCTLQA-IYPAPVHQSA-N
2.1.4 Canonical SMILES
C1C(CNC1C(=O)O)SC2=CC=CC=C2.Cl
2.1.5 Isomeric SMILES
C1[C@@H](CN[C@@H]1C(=O)O)SC2=CC=CC=C2.Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Cis-4-phenylthio-l-proline Hydrochloride

2. 105107-84-4

3. Ak-50651

4. C11h14clno2s

5. (2s,4s)-4-(phenylthio)pyrrolidine-2-carboxylic Acid Hydrochloride

6. (2s,4s)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic Acid Hydrochloride

7. Molport-006-666-461

8. Ks-00000k8v

9. 1180aa

10. Mfcd11109939

11. Akos016003348

12. Ac-2144

13. Cis-4-phenylthio-l-proline Hcl

14. Cis-4-phenylthio-l-prolinehydrochloride

15. An-14267

16. Ds-15496

17. Ax8030045

18. Cis-4-(phenylthio)-l-proline Hydrochloride

19. St24046344

20. (4s)-4-(phenylthio)-l-proline Hydrochloride

21. 107p844

22. Q-101026

23. (2s,4s)-4-(phenylsulfanyl)-l-proline Hydrochloride

24. (2s,4s)-4-phenylsulfanylpyrrolidine-2-carboxylic Acid Hydrochloride

2.3 Create Date
2010-07-26
3 Chemical and Physical Properties
Molecular Weight 259.748 g/mol
Molecular Formula C11H14ClNO2S
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass259.043 g/mol
Monoisotopic Mass259.043 g/mol
Topological Polar Surface Area74.6 A^2
Heavy Atom Count16
Formal Charge0
Complexity229
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count2
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