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CAS 105107-84-4

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Also known as: 105107-84-4, (4s)-4-(phenylthio)-l-proline hydrochloride, Cis-4-phenylthio-l-proline hcl, (2s,4s)-4-phenylsulfanylpyrrolidine-2-carboxylic acid;hydrochloride, Amy40642, (2s,4s)-4-(phenylthio)pyrrolidine-2-carboxylic acid hydrochloride

Molecular Formula

C₁₁H₁₄ClNO₂S

Molecular Weight

259.75 g/mol

InChI Key

XXNAGGDFBCTLQA-IYPAPVHQSA-N

1 2D Structure

CAS 105107-84-4

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. 105107-84-4

2. (4s)-4-(phenylthio)-l-proline Hydrochloride

3. Cis-4-phenylthio-l-proline Hcl

4. (2s,4s)-4-phenylsulfanylpyrrolidine-2-carboxylic Acid;hydrochloride

5. Amy40642

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

7. Mfcd11109939

8. Akos016003348

9. Ac-2144

10. Ds-15496

11. Cs-0187341

12. F11899

13. 107p844

14. Q-101026

15. (2s,4s)-4-(phenylsulfanyl)-l-proline Hydrochloride

16. Cis-4-phenylthio-l-proline Hydrochloride (h-l-pro(4-sph)-oh.hcl)

2.3 Create Date

2010-07-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄ClNO₂S
Molecular Weight	259.75 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	259.0433776 g/mol
Monoisotopic Mass	259.0433776 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2