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55338-14-2 molecular structure
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methyl 2-(quinoxalin-2-ylsulfanyl)acetate

ChemBase ID: 40595
Molecular Formular: C11H10N2O2S
Molecular Mass: 234.2743
Monoisotopic Mass: 234.04629857
SMILES and InChIs

SMILES:
n1c(SCC(=O)OC)cnc2c1cccc2
Canonical SMILES:
COC(=O)CSc1cnc2c(n1)cccc2
InChI:
InChI=1S/C11H10N2O2S/c1-15-11(14)7-16-10-6-12-8-4-2-3-5-9(8)13-10/h2-6H,7H2,1H3
InChIKey:
FFNDQVKOWUSXQC-UHFFFAOYSA-N

Cite this record

CBID:40595 http://www.chembase.cn/molecule-40595.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(quinoxalin-2-ylsulfanyl)acetate
IUPAC Traditional name
methyl 2-(quinoxalin-2-ylsulfanyl)acetate
Synonyms
Methyl 2-(2-quinoxalinylsulfanyl)acetate
CAS Number
55338-14-2
MDL Number
MFCD00138690
PubChem SID
162045358
PubChem CID
2763606

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2763606 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8342829  LogD (pH = 7.4) 1.8342963 
Log P 1.8342965  Molar Refractivity 61.5241 cm3
Polarizability 25.406317 Å3 Polar Surface Area 52.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
93 - 95 °C expand Show data source
93-95°C 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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