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(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione
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ChemBase ID:
134078
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Molecular Formular:
C11H15KOS2
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Molecular Mass:
266.4645
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Monoisotopic Mass:
266.02013878
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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
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Cite this record
CBID:134078 http://www.chembase.cn/molecule-134078.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione
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IUPAC Traditional name
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(potassiosulfanyl)[(1R,7R)-tricyclo[5.2.1.02,6]decan-8-yloxy]methanethione
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Synonyms
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D609
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O-Tricyclo[5.2.1.02,6]dec-9-yl dithiocarbonate potassium salt
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CAS Number
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EC Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
H Acceptors
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1
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H Donor
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0
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LogD (pH = 5.5)
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2.1175
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LogD (pH = 7.4)
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2.1175
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Log P
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2.1175
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Molar Refractivity
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63.3011 cm3
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Polarizability
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28.196167 Å3
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Polar Surface Area
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9.23 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
T8543
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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. |
PATENTS
PATENTS
PubChem Patent
Google Patent