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81653-77-2 | L-Proline, 4-(phenylthio)-, (4S)-
CAS No: 81653-77-2 Catalog No: AG005JFE MDL No:
Product Description
Catalog Number:
AG005JFE
Chemical Name:
L-Proline, 4-(phenylthio)-, (4S)-
CAS Number:
81653-77-2
Molecular Formula:
C11H13NO2S
Molecular Weight:
223.2914
IUPAC Name:
(2S,4S)-4-phenylsulfanylpyrrolidine-2-carboxylic acid
InChI:
InChI=1S/C11H13NO2S/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)/t9-,10-/m0/s1
InChI Key:
PCIUUPKYZVILEM-UWVGGRQHSA-N
SMILES:
OC(=O)[C@H]1NC[C@H](C1)Sc1ccccc1
EC Number:
617-252-8
Properties
Complexity:
229
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
223.067g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
223.29g/mol
Monoisotopic Mass:
223.067g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.4
Literature
| Title | Journal |
|---|---|
| Assignment of absolute configuration of chiral carboxylic acids via exciton-coupled CD treatment: 4-phenylthioproline as a case study. | Chirality 20020801 |
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