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MFCD03094681 molecular structure
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ethyl 2-[(2-aminophenyl)sulfanyl]acetate

ChemBase ID: 91137
Molecular Formular: C10H13NO2S
Molecular Mass: 211.28072
Monoisotopic Mass: 211.06669966
SMILES and InChIs

SMILES:
Nc1c(cccc1)SCC(=O)OCC
Canonical SMILES:
CCOC(=O)CSc1ccccc1N
InChI:
InChI=1S/C10H13NO2S/c1-2-13-10(12)7-14-9-6-4-3-5-8(9)11/h3-6H,2,7,11H2,1H3
InChIKey:
NQTLLRXILJDONV-UHFFFAOYSA-N

Cite this record

CBID:91137 http://www.chembase.cn/molecule-91137.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(2-aminophenyl)sulfanyl]acetate
IUPAC Traditional name
ethyl 2-[(2-aminophenyl)sulfanyl]acetate
Synonyms
Ethyl 2-aminophenylmercaptoacetate 97%
MDL Number
MFCD03094681
PubChem SID
162077841
PubChem CID
2736362

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR6657 external link Add to cart Please log in.
Data Source Data ID
PubChem 2736362 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4381971  LogD (pH = 7.4) 1.4418417 
Log P 1.4418885  Molar Refractivity 59.2672 cm3
Polarizability 22.646425 Å3 Polar Surface Area 52.32 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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