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6097-26-3 molecular structure
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2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethan-1-one

ChemBase ID: 44103
Molecular Formular: C10H9NO2S
Molecular Mass: 207.24896
Monoisotopic Mass: 207.03539953
SMILES and InChIs

SMILES:
C(#N)SCC(=O)c1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)C(=O)CSC#N
InChI:
InChI=1S/C10H9NO2S/c1-13-9-4-2-8(3-5-9)10(12)6-14-7-11/h2-5H,6H2,1H3
InChIKey:
OBXOJFFFVRRRAU-UHFFFAOYSA-N

Cite this record

CBID:44103 http://www.chembase.cn/molecule-44103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethan-1-one
IUPAC Traditional name
2-(cyanosulfanyl)-1-(4-methoxyphenyl)ethanone
Synonyms
2-(4-Methoxyphenyl)-2-oxoethyl thiocyanate
CAS Number
6097-26-3
MDL Number
MFCD01332833
PubChem SID
162048866
PubChem CID
5024568

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5024568 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.59474  H Acceptors
H Donor LogD (pH = 5.5) 1.6559793 
LogD (pH = 7.4) 1.655979  Log P 1.6559793 
Molar Refractivity 56.5107 cm3 Polarizability 21.377258 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
125 - 127 °C expand Show data source
125-127°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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