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105107-84-4 molecular structure
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(2S,4S)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid hydrochloride

ChemBase ID: 176665
Molecular Formular: C11H14ClNO2S
Molecular Mass: 259.75236
Monoisotopic Mass: 259.04337737
SMILES and InChIs

SMILES:
C1[C@H](C[C@H](N1)C(=O)O)Sc1ccccc1.Cl
Canonical SMILES:
OC(=O)[C@H]1NC[C@H](C1)Sc1ccccc1.Cl
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
InChIKey:
XXNAGGDFBCTLQA-IYPAPVHQSA-N

Cite this record

CBID:176665 http://www.chembase.cn/molecule-176665.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,4S)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid hydrochloride
IUPAC Traditional name
(2S,4S)-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid hydrochloride
Synonyms
cis-4-(Phenylthio)-L-proline Hydrochloride
(4S)-4-(Phenylthio)-L-proline Hydrochloride
CAS Number
105107-84-4
PubChem SID
164232575
PubChem CID
46705431

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P337055 external link Add to cart
PubChem 46705431 external link
Data Source Data ID Price
TRC
P337055 external link Add to cart Please log in.
Data Source Data ID
PubChem 46705431 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7514179  H Acceptors
H Donor LogD (pH = 5.5) -0.88183534 
LogD (pH = 7.4) -0.8819324  Log P -0.88179576 
Molar Refractivity 60.1132 cm3 Polarizability 23.889082 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P337055 external link
(4S)-4-(Phenylthio)-L-proline is an impurity of Zofenopril (Z587000).

REFERENCES

REFERENCES

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  • • Krapcho, J., et al.: J. Med. Chem., 31, 1148 (1988)
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PATENTS

PATENTS

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INTERNET

INTERNET

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