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21346-21-4 molecular structure
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3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 113453
Molecular Formular: C9H7NO2S2
Molecular Mass: 225.28738
Monoisotopic Mass: 224.99182047
SMILES and InChIs

SMILES:
N1(C(=S)SCC1=O)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)N1C(=S)SCC1=O
InChI:
InChI=1S/C9H7NO2S2/c11-7-3-1-6(2-4-7)10-8(12)5-14-9(10)13/h1-4,11H,5H2
InChIKey:
YUUFJQSSWHKSBR-UHFFFAOYSA-N

Cite this record

CBID:113453 http://www.chembase.cn/molecule-113453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-(4-hydroxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-(4-Hydroxy-phenyl)-2-thioxo-thiazolidin-4-one
CAS Number
21346-21-4
MDL Number
MFCD00595772
PubChem SID
162098392
PubChem CID
210591

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Life Chemicals
F1074-0478 external link Add to cart Please log in.
Data Source Data ID
PubChem 210591 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.132695  H Acceptors
H Donor LogD (pH = 5.5) 2.190074 
LogD (pH = 7.4) 2.1822605  Log P 2.1901746 
Molar Refractivity 60.1857 cm3 Polarizability 23.465397 Å3
Polar Surface Area 40.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.363 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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