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110199-18-3 molecular structure
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(4R)-4-phenyl-1,3-thiazolidine-2-thione

ChemBase ID: 77294
Molecular Formular: C9H9NS2
Molecular Mass: 195.30446
Monoisotopic Mass: 195.01764129
SMILES and InChIs

SMILES:
N1[C@H](c2ccccc2)CSC1=S
Canonical SMILES:
S=C1SC[C@H](N1)c1ccccc1
InChI:
InChI=1S/C9H9NS2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1
InChIKey:
IEXSISKCCADMLK-QMMMGPOBSA-N

Cite this record

CBID:77294 http://www.chembase.cn/molecule-77294.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4R)-4-phenyl-1,3-thiazolidine-2-thione
IUPAC Traditional name
(4R)-4-phenyl-1,3-thiazolidine-2-thione
Synonyms
(R)-4-Phenyl-1,3-thiazolidine-2-thione
(R)-4-Phenylthiazolidine-2-thione
(R)-4-苯基噻唑啉-2-硫酮
CAS Number
110199-18-3
MDL Number
MFCD06658215
PubChem SID
162042167
24845875
PubChem CID
11521249

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11521249 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3330674  H Acceptors
H Donor LogD (pH = 5.5) 2.8046024 
LogD (pH = 7.4) 2.5286694  Log P 2.8102078 
Molar Refractivity 57.7898 cm3 Polarizability 22.816227 Å3
Polar Surface Area 12.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -207±5°, c = 1% in chloroform expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (GC) expand Show data source
Optical Purity
enantiomeric ratio: ≥99:1 (LC) expand Show data source
Empirical Formula (Hill Notation)
C9H9NS2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 05802 external link
Application
A highly selective and efficient chiral auxiliary1 which can be directly reduced to its corresponding aldehyde and the chiral auxiliary by reductive cleavage with diisobutylaluminum hydride.2
Evans-Type Oxazolidinethione And Thiazolidinethione Auxiliaries

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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