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147111-30-6 molecular structure
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2-(4-bromophenyl)ethanethioamide

ChemBase ID: 53896
Molecular Formular: C8H8BrNS
Molecular Mass: 230.12482
Monoisotopic Mass: 228.95608226
SMILES and InChIs

SMILES:
c1c(ccc(c1)CC(=S)N)Br
Canonical SMILES:
NC(=S)Cc1ccc(cc1)Br
InChI:
InChI=1S/C8H8BrNS/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H2,10,11)
InChIKey:
YAXPTWNWOBQNPG-UHFFFAOYSA-N

Cite this record

CBID:53896 http://www.chembase.cn/molecule-53896.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromophenyl)ethanethioamide
IUPAC Traditional name
2-(4-bromophenyl)ethanethioamide
Synonyms
2-(4-Bromophenyl)thioacetamide
2-(4-bromophenyl)ethanethioamide
CAS Number
147111-30-6
MDL Number
MFCD09809469
PubChem SID
162058659
PubChem CID
12953388

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12953388 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.561135  H Acceptors
H Donor LogD (pH = 5.5) 2.4626312 
LogD (pH = 7.4) 2.4626338  Log P 2.4626737 
Molar Refractivity 54.8015 cm3 Polarizability 21.278027 Å3
Polar Surface Area 26.02 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146 - 148°C expand Show data source
Hydrophobicity(logP)
2.377 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
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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