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74962-29-1 molecular structure
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2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one

ChemBase ID: 149403
Molecular Formular: C5H4OS4
Molecular Mass: 208.34466
Monoisotopic Mass: 207.91449875
SMILES and InChIs

SMILES:
C1CSc2c(sc(=O)s2)S1
Canonical SMILES:
O=c1sc2c(s1)SCCS2
InChI:
InChI=1S/C5H4OS4/c6-5-9-3-4(10-5)8-2-1-7-3/h1-2H2
InChIKey:
NMNDMYIFMUGDMA-UHFFFAOYSA-N

Cite this record

CBID:149403 http://www.chembase.cn/molecule-149403.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2H,5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
IUPAC Traditional name
5H,6H-[1,3]dithiolo[4,5-b][1,4]dithiin-2-one
Synonyms
4,5-Ethylenedithio-1,3-dithiol-2-one
4,5-亚乙基二硫代-1,3-二磺酚-2-酮
CAS Number
74962-29-1
MDL Number
MFCD00137883
PubChem SID
24877965
162243568
PubChem CID
610302

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
533467 external link Add to cart Please log in.
Data Source Data ID
PubChem 610302 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9972851  LogD (pH = 7.4) 2.9972851 
Log P 2.9972851  Molar Refractivity 71.882 cm3
Polarizability 20.725885 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
128-132 °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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C5H4OS4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 533467 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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