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60788-02-5 molecular structure
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2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid

ChemBase ID: 36559
Molecular Formular: C12H11NO4S
Molecular Mass: 265.28504
Monoisotopic Mass: 265.04087884
SMILES and InChIs

SMILES:
C1C(=O)N(C(=O)C1SCC(=O)O)c1ccccc1
Canonical SMILES:
OC(=O)CSC1CC(=O)N(C1=O)c1ccccc1
InChI:
InChI=1S/C12H11NO4S/c14-10-6-9(18-7-11(15)16)12(17)13(10)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,15,16)
InChIKey:
YTNPLWOAHMUJEA-UHFFFAOYSA-N

Cite this record

CBID:36559 http://www.chembase.cn/molecule-36559.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid
IUPAC Traditional name
[(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl]acetic acid
Synonyms
[(2,5-Dioxo-1-phenylpyrrolidin-3-yl)thio]-acetic acid
[(2,5-dioxo-1-phenylpyrrolidin-3-yl)thio]acetic acid
CAS Number
60788-02-5
MDL Number
MFCD00176638
PubChem SID
160999866
PubChem CID
2732735

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2732735 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7167304  H Acceptors
H Donor LogD (pH = 5.5) -1.0121665 
LogD (pH = 7.4) -2.528179  Log P 0.7704766 
Molar Refractivity 65.3041 cm3 Polarizability 25.569986 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.92 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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