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22504-08-1 molecular structure
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2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide

ChemBase ID: 229280
Molecular Formular: C14H12ClNOS
Molecular Mass: 277.76918
Monoisotopic Mass: 277.03281269
SMILES and InChIs

SMILES:
N(c1c(Sc2ccccc2)cccc1)C(=O)CCl
Canonical SMILES:
ClCC(=O)Nc1ccccc1Sc1ccccc1
InChI:
InChI=1S/C14H12ClNOS/c15-10-14(17)16-12-8-4-5-9-13(12)18-11-6-2-1-3-7-11/h1-9H,10H2,(H,16,17)
InChIKey:
NSQCHYBQXPMOKS-UHFFFAOYSA-N

Cite this record

CBID:229280 http://www.chembase.cn/molecule-229280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[2-(phenylsulfanyl)phenyl]acetamide
Synonyms
2-Chloro-N-(2-phenylsulfanyl-phenyl)-acetamide
CAS Number
22504-08-1
MDL Number
MFCD03147370
PubChem SID
164285190
PubChem CID
2404883

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01686 external link Add to cart Please log in.
Data Source Data ID
PubChem 2404883 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.457929  H Acceptors
H Donor LogD (pH = 5.5) 3.9370494 
LogD (pH = 7.4) 3.9370458  Log P 3.9370494 
Molar Refractivity 78.3583 cm3 Polarizability 29.654444 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
160 - 161°C expand Show data source
Hydrophobicity(logP)
3.912 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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