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10574-69-3 molecular structure
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3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 44240
Molecular Formular: C10H9NOS2
Molecular Mass: 223.31456
Monoisotopic Mass: 223.01255591
SMILES and InChIs

SMILES:
N1(C(=S)SCC1=O)Cc1ccccc1
Canonical SMILES:
O=C1CSC(=S)N1Cc1ccccc1
InChI:
InChI=1S/C10H9NOS2/c12-9-7-14-10(13)11(9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey:
ZFHVUMCTGGAWBM-UHFFFAOYSA-N

Cite this record

CBID:44240 http://www.chembase.cn/molecule-44240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-benzyl-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-Benzyl-2-thioxo-1,3-thiazolan-4-one
3-Benzylrhodanine
3-Benzyl-2-thioxo-1,3-thiazolidin-4-one
CAS Number
10574-69-3
MDL Number
MFCD00086924
PubChem SID
162049003
PubChem CID
97673

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97673 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 2.5602546  Log P 2.5602546 
Molar Refractivity 63.0398 cm3 Polarizability 24.709757 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 18.180176 
H Acceptors H Donor
LogD (pH = 5.5) 2.5602546 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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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