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221218-66-2 molecular structure
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2-[3-(acetylsulfanyl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 149402
Molecular Formular: C13H13NO3S
Molecular Mass: 263.31222
Monoisotopic Mass: 263.06161428
SMILES and InChIs

SMILES:
CC(=O)SCCCN1C(=O)c2ccccc2C1=O
Canonical SMILES:
CC(=O)SCCCN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C13H13NO3S/c1-9(15)18-8-4-7-14-12(16)10-5-2-3-6-11(10)13(14)17/h2-3,5-6H,4,7-8H2,1H3
InChIKey:
QDCSBRSBDZXURK-UHFFFAOYSA-N

Cite this record

CBID:149402 http://www.chembase.cn/molecule-149402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(acetylsulfanyl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-[3-(acetylsulfanyl)propyl]isoindole-1,3-dione
Synonyms
N-(-3-Acetylthiopropyl)phthalimide
N-(3-乙酰丙基硫氧嘧啶)邻苯二甲酰亚胺
CAS Number
221218-66-2
MDL Number
MFCD00189168
PubChem SID
162243567
24878836
PubChem CID
5127795

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
545597 external link Add to cart Please log in.
Data Source Data ID
PubChem 5127795 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3789338  LogD (pH = 7.4) 1.3789338 
Log P 1.3789338  Molar Refractivity 70.8656 cm3
Polarizability 26.541992 Å3 Polar Surface Area 54.45 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90-94 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C13H13NO3S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545597 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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