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113019-96-8 molecular structure
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2,8-bis(methylsulfanyl)-4,6,10,12-tetrathiatricyclo[7.3.0.03,7]dodecane-5,11-dithione

ChemBase ID: 138480
Molecular Formular: C10H12S8
Molecular Mass: 388.72228
Monoisotopic Mass: 387.87046838
SMILES and InChIs

SMILES:
CSC1C2C(C(C3C1SC(=S)S3)SC)SC(=S)S2
Canonical SMILES:
CSC1C2SC(=S)SC2C(C2C1SC(=S)S2)SC
InChI:
InChI=1S/C10H12S8/c1-13-3-5-7(17-9(11)15-5)4(14-2)8-6(3)16-10(12)18-8/h3-8H,1-2H3
InChIKey:
YKHBAVGAVUTSFC-UHFFFAOYSA-N

Cite this record

CBID:138480 http://www.chembase.cn/molecule-138480.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,8-bis(methylsulfanyl)-4,6,10,12-tetrathiatricyclo[7.3.0.03,7]dodecane-5,11-dithione
IUPAC Traditional name
2,8-bis(methylsulfanyl)-4,6,10,12-tetrathiatricyclo[7.3.0.03,7]dodecane-5,11-dithione
Synonyms
4,8-Bis(methylthio)benzo[1,2-d:4,5-d′]bis[1,3]dithiole-2,6-dithione
4,8-双(甲硫基)苯并[1,2-d:4,5-d′]双[1,3]二硫杂环戊二烯-2,6-二硫酮
CAS Number
113019-96-8
MDL Number
MFCD00134338
PubChem SID
162232735
PubChem CID
45045310

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
368806 external link Add to cart Please log in.
Data Source Data ID
PubChem 45045310 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.2593856  LogD (pH = 7.4) 5.2593856 
Log P 5.2593856  Molar Refractivity 104.6116 cm3
Polarizability 42.34881 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Grade
technical grade expand Show data source
Empirical Formula (Hill Notation)
C10H6S8 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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