2-(Methylthio)isoindoline-1,3-dione

HCID 4101460
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Basic information

CAS
40167-20-2
Standard SMILES
CSN1C(=O)c2ccccc2C1=O
InChIKey
WTLUQUPRKDCBHG-UHFFFAOYSA-N
Molecular formula
C9H7NO2S
Average molar mass
193.22 g/mol
Monoisotopic mass
193.01974946

Names & identifiers

Preferred name
2-(Methylthio)isoindoline-1,3-dione
IUPAC
2-methylsulfanylisoindole-1,3-dione
English name
N-(Methylthio)phthalimide 97
Molecular formula
C9H7NO2S
Molecular weight
193.22

Names & synonyms

2-(methylthio)isoindoline-1,3-dione40167-20-2n-(methylthio)phthalimideN-(METHYLTHIO)PHTHALIMIDE 972-(methylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione2-(Methylsulfanyl)-1H-isoindole-1,3(2H)-dione1H-Isoindole-1,3(2H)-dione, 2-(methylthio)-SCHEMBL577923DTXSID40399329WTLUQUPRKDCBHG-UHFFFAOYSA-NMFCD01863547AKOS006229284
Show more names
Indobufen Impurity 96N-(Methylthio)phthalimide 97N-(METHYLTHIO)PHTHALIMIDE 97%
N-(METHYLTHIO)PHTHALIMIDE 97%H50939EN300-8089254Z1198159053InChI=1/C9H7NO2S/c1-13-10-8(11)6-4-2-3-5-7(6)9(10)12/h2-5H,1H

Database identifiers

CAS
40167-20-2
PubChem CID
4101460
DTXSID
DTXSID40399329
Nikkaji
J897.892A

Properties

Computed structural properties

XLogP
0.9
Topological polar surface area
62.7 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
13

Physicochemical properties

Melting point
176 · 176-180 °C(lit.)
Boiling point
345.3 · 345.3±25.0 °C(Predicted)
Density
1.43 · 1.43±0.1 g/cm3(Predicted)
pka
-3.02 · -3.02±0.20(Predicted)

Chemistry & industry

Upstream & downstream products

Suppliers6 total

合肥翰刚医药科技有限公司+8618062405514 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
南京芊亿达新材料科技有限公司15384069853
河北药成医药科技有限责任公司19903117580 19903117510 · [email protected]

Related reactions

4 records
New reaction record

Compound notes

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