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1128-05-8 molecular structure
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1-(1-benzothiophen-3-yl)ethan-1-one

ChemBase ID: 240030
Molecular Formular: C10H8OS
Molecular Mass: 176.23492
Monoisotopic Mass: 176.02958588
SMILES and InChIs

SMILES:
c1(csc2c1cccc2)C(=O)C
Canonical SMILES:
CC(=O)c1csc2c1cccc2
InChI:
InChI=1S/C10H8OS/c1-7(11)9-6-12-10-5-3-2-4-8(9)10/h2-6H,1H3
InChIKey:
ZTTZKDDWXHQKSY-UHFFFAOYSA-N

Cite this record

CBID:240030 http://www.chembase.cn/molecule-240030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-benzothiophen-3-yl)ethan-1-one
IUPAC Traditional name
3-acetyl benzothiophene
Synonyms
1-(1-benzothiophen-3-yl)ethan-1-one
3-Acetylthianaphthene
3-Acetylbenzo[b]thiophene
3-乙酰基苯并[b]噻吩
CAS Number
1128-05-8
EC Number
000-000-0
MDL Number
MFCD00051638
Beilstein Number
122587
PubChem SID
164295940
PubChem CID
14316

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14316 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.408266  H Acceptors
H Donor LogD (pH = 5.5) 2.406918 
LogD (pH = 7.4) 2.406918  Log P 2.406918 
Molar Refractivity 49.8009 cm3 Polarizability 20.258217 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
61-66°C expand Show data source
62 - 64°C expand Show data source
Boiling Point
165-170°C/10mm expand Show data source
Hydrophobicity(logP)
2.742 expand Show data source
RTECS
OB6125000 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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