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33046-50-3 molecular structure
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1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one

ChemBase ID: 40955
Molecular Formular: C14H10Cl2OS
Molecular Mass: 297.1996
Monoisotopic Mass: 295.9829413
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)Cl)CSc1ccc(Cl)cc1
Canonical SMILES:
Clc1ccc(cc1)SCC(=O)c1ccc(cc1)Cl
InChI:
InChI=1S/C14H10Cl2OS/c15-11-3-1-10(2-4-11)14(17)9-18-13-7-5-12(16)6-8-13/h1-8H,9H2
InChIKey:
HZGLGBYRTBNBHB-UHFFFAOYSA-N

Cite this record

CBID:40955 http://www.chembase.cn/molecule-40955.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethan-1-one
IUPAC Traditional name
1-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]ethanone
Synonyms
1-(4-Chlorophenyl)-2-[(4-chlorophenyl)sulfanyl]-1-ethanone
CAS Number
33046-50-3
MDL Number
MFCD00098687
PubChem SID
162045718
PubChem CID
2824667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2824667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.997104  H Acceptors
H Donor LogD (pH = 5.5) 4.7304406 
LogD (pH = 7.4) 4.7304406  Log P 4.7304406 
Molar Refractivity 78.4758 cm3 Polarizability 30.433794 Å3
Polar Surface Area 17.07 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
112 - 115 °C expand Show data source
112-115°C 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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