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7396-41-0 molecular structure
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4,5-dimethyl 2-sulfanylidene-2H-1,3-dithiole-4,5-dicarboxylate

ChemBase ID: 146375
Molecular Formular: C7H6O4S3
Molecular Mass: 250.31514
Monoisotopic Mass: 249.94282167
SMILES and InChIs

SMILES:
COC(=O)c1c(sc(=S)s1)C(=O)OC
Canonical SMILES:
COC(=O)c1sc(=S)sc1C(=O)OC
InChI:
InChI=1S/C7H6O4S3/c1-10-5(8)3-4(6(9)11-2)14-7(12)13-3/h1-2H3
InChIKey:
UZKKFHMMXWDIPD-UHFFFAOYSA-N

Cite this record

CBID:146375 http://www.chembase.cn/molecule-146375.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5-dimethyl 2-sulfanylidene-2H-1,3-dithiole-4,5-dicarboxylate
IUPAC Traditional name
4,5-dimethyl 2-sulfanylidene-1,3-dithiole-4,5-dicarboxylate
Synonyms
Dimethyl 2-thioxo-1,3-dithiole-4,5-dicarboxylate
1,3-二硫杂环戊烯-2-硫酮-4,5-二甲酸二甲酯
CAS Number
7396-41-0
MDL Number
MFCD00142532
Beilstein Number
1288368
PubChem SID
24867623
162240573
PubChem CID
547914

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
440779 external link Add to cart Please log in.
Data Source Data ID
PubChem 547914 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.518748  LogD (pH = 7.4) 2.518748 
Log P 2.518748  Molar Refractivity 61.4713 cm3
Polarizability 23.911776 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-90 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C7H6O4S3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 440779 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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