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681160-70-3 molecular structure
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1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene

ChemBase ID: 168768
Molecular Formular: C12H15NO4S
Molecular Mass: 269.3168
Monoisotopic Mass: 269.07217897
SMILES and InChIs

SMILES:
c1c(c(cc(c1OC)/C=C/[N+](=O)[O-])OC)SCC
Canonical SMILES:
CCSc1cc(OC)c(cc1OC)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C12H15NO4S/c1-4-18-12-8-10(16-2)9(5-6-13(14)15)7-11(12)17-3/h5-8H,4H2,1-3H3/b6-5+
InChIKey:
ZKNRQPAJRMNCMS-AATRIKPKSA-N

Cite this record

CBID:168768 http://www.chembase.cn/molecule-168768.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene
IUPAC Traditional name
1-(ethylsulfanyl)-2,5-dimethoxy-4-[(E)-2-nitroethenyl]benzene
Synonyms
1-(Ethylthio)-2,5-dimethoxy-4-(2-nitroethenyl)benzene
CAS Number
681160-70-3
PubChem SID
162262900
PubChem CID
44719519

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC E926750 external link Add to cart
PubChem 44719519 external link
Data Source Data ID Price
TRC
E926750 external link Add to cart Please log in.
Data Source Data ID
PubChem 44719519 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6932526  LogD (pH = 7.4) 2.6932526 
Log P 2.6932526  Molar Refractivity 72.5314 cm3
Polarizability 27.535072 Å3 Polar Surface Area 64.28 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Hot Acetone expand Show data source
Hot Nitromethane expand Show data source
Hot Toluene expand Show data source
Apperance
Fluorescent Orange Solid expand Show data source
Storage Condition
Room Temp expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - E926750 external link
A thiophenol derivative used in the preparation of dihydrofolate reductase inhibitors and potential antitumor agents.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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