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4490-75-9 molecular structure
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2-(2-sulfanylethyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 29853
Molecular Formular: C10H9NO2S
Molecular Mass: 207.24896
Monoisotopic Mass: 207.03539953
SMILES and InChIs

SMILES:
c1ccc2c(c1)C(=O)N(C2=O)CCS
Canonical SMILES:
SCCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C10H9NO2S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-14/h1-4,14H,5-6H2
InChIKey:
UHOPWFKONJYLCF-UHFFFAOYSA-N

Cite this record

CBID:29853 http://www.chembase.cn/molecule-29853.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-sulfanylethyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(2-sulfanylethyl)isoindole-1,3-dione
Synonyms
2-(2-Mercaptoethyl)isoindoline-1,3-dione
CAS Number
4490-75-9
MDL Number
MFCD00023091
PubChem SID
160993160
PubChem CID
96248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 96248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.064169  H Acceptors
H Donor LogD (pH = 5.5) 1.322448 
LogD (pH = 7.4) 1.3215867  Log P 1.322459 
Molar Refractivity 56.6864 cm3 Polarizability 20.886063 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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