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83373-60-8 molecular structure
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(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione

ChemBase ID: 134078
Molecular Formular: C11H15KOS2
Molecular Mass: 266.4645
Monoisotopic Mass: 266.02013878
SMILES and InChIs

SMILES:
C1CC2[C@H]3C[C@@H](C2C1)C(C3)OC(=S)S[K]
Canonical SMILES:
[K]SC(=S)OC1C[C@@H]2C[C@H]1C1C2CCC1
InChI:
InChI=1S/C11H16OS2.K/c13-11(14)12-10-5-6-4-9(10)8-3-1-2-7(6)8;/h6-10H,1-5H2,(H,13,14);/q;+1/p-1/t6-,7?,8?,9-,10?;/m1./s1
InChIKey:
IGULCCCBGBDZKQ-HJPGVBIPSA-M

Cite this record

CBID:134078 http://www.chembase.cn/molecule-134078.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione
IUPAC Traditional name
(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione
Synonyms
D609
O-Tricyclo[5.2.1.02,6]dec-9-yl dithiocarbonate potassium salt
CAS Number
83373-60-8
EC Number
280-379-9
MDL Number
MFCD00171401
PubChem SID
24278031
162228355
PubChem CID
23669918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T8543 external link Add to cart Please log in.
Data Source Data ID
PubChem 23669918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1175  LogD (pH = 7.4) 2.1175 
Log P 2.1175  Molar Refractivity 63.3011 cm3
Polarizability 28.196167 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL expand Show data source
Apperance
off-white to yellow solid expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥95% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T8543 external link
Biochem/physiol Actions
Phosphatidylcholine-specific phospholipase C (PLC) and HIV-1 inhibitor. Xanthogenate derivative with in vitro anti-tumor activity.
Caution
The product is readily soluble in water. However it is very labile in solution (1.5 days half-life in tissue culture medium) and is readily hydrolyzed below pH 6.0. Prepare solutions immediately before use. Discard the unused solution. For tissue culture preparations, the media should be buffered to pH 6.0-7.5. HEPES buffer must not be used as it renders this product toxic.
General description
For tissue culture preparations, the media should be buffered at pH 6.0 to 7.4. HEPES buffer must not be used as it renders this product toxic.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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