Home > Compound List > Compound details
27978-30-9 molecular structure
click picture or here to close

2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide

ChemBase ID: 252367
Molecular Formular: C9H10ClNOS
Molecular Mass: 215.6998
Monoisotopic Mass: 215.01716263
SMILES and InChIs

SMILES:
C(=O)(Nc1ccc(SC)cc1)CCl
Canonical SMILES:
ClCC(=O)Nc1ccc(cc1)SC
InChI:
InChI=1S/C9H10ClNOS/c1-13-8-4-2-7(3-5-8)11-9(12)6-10/h2-5H,6H2,1H3,(H,11,12)
InChIKey:
NHFSKNQUFJHKKE-UHFFFAOYSA-N

Cite this record

CBID:252367 http://www.chembase.cn/molecule-252367.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide
IUPAC Traditional name
2-chloro-N-[4-(methylsulfanyl)phenyl]acetamide
Synonyms
2-chloro-N-[4-(methylthio)phenyl]acetamide
CAS Number
27978-30-9
MDL Number
MFCD00045272
PubChem SID
164308277
PubChem CID
296365

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-24605 external link Add to cart Please log in.
Data Source Data ID
PubChem 296365 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.506141  H Acceptors
H Donor LogD (pH = 5.5) 2.376517 
LogD (pH = 7.4) 2.3765168  Log P 2.376517 
Molar Refractivity 58.4331 cm3 Polarizability 21.922216 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
134 - 136°C expand Show data source
Hydrophobicity(logP)
2.333 expand Show data source
Purity
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