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85126-64-3 molecular structure
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2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide

ChemBase ID: 27047
Molecular Formular: C9H10ClNOS
Molecular Mass: 215.6998
Monoisotopic Mass: 215.01716263
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(SC)ccc1)CCl
Canonical SMILES:
ClCC(=O)Nc1cccc(c1)SC
InChI:
InChI=1S/C9H10ClNOS/c1-13-8-4-2-3-7(5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey:
MVHJOIYPKBFDCH-UHFFFAOYSA-N

Cite this record

CBID:27047 http://www.chembase.cn/molecule-27047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[3-(methylsulfanyl)phenyl]acetamide
Synonyms
2-Chloro-N-[3-(methylthio)phenyl]acetamide
N1-[3-(methylthio)phenyl]-2-chloroacetamide
CAS Number
85126-64-3
MDL Number
MFCD00157397
PubChem SID
160990354
PubChem CID
2799648

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2799648 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.282899  H Acceptors
H Donor LogD (pH = 5.5) 2.376517 
LogD (pH = 7.4) 2.3765166  Log P 2.376517 
Molar Refractivity 58.4331 cm3 Polarizability 21.923405 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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