Home > Compound List > Compound details
387-27-9 molecular structure
click picture or here to close

3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one

ChemBase ID: 44239
Molecular Formular: C9H6FNOS2
Molecular Mass: 227.2784432
Monoisotopic Mass: 226.98748404
SMILES and InChIs

SMILES:
N1(C(=S)SCC1=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)N1C(=S)SCC1=O
InChI:
InChI=1S/C9H6FNOS2/c10-6-1-3-7(4-2-6)11-8(12)5-14-9(11)13/h1-4H,5H2
InChIKey:
KQOPBWMREOTAOQ-UHFFFAOYSA-N

Cite this record

CBID:44239 http://www.chembase.cn/molecule-44239.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
IUPAC Traditional name
3-(4-fluorophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Synonyms
3-(4-Fluorophenyl)-2-thioxo-1,3-thiazolan-4-one
3-(4-fluorophenyl)-2-thioxo-1,3-thiazolidin-4-one
3-(4-Fluorophenyl)-2-thioxo-1,3-thiazolan-4-one
3-(4-Fluorophenyl)rhodanine
CAS Number
387-27-9
MDL Number
MFCD00174810
PubChem SID
162049002
PubChem CID
324639

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.404787  H Acceptors
H Donor LogD (pH = 5.5) 2.6364417 
LogD (pH = 7.4) 2.6364417  Log P 2.6364417 
Molar Refractivity 58.4212 cm3 Polarizability 22.530725 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
137 - 139°C expand Show data source
Hydrophobicity(logP)
2.107 expand Show data source
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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle