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2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
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ChemBase ID:
200108
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Molecular Formular:
C16H29N2O2PS2
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Molecular Mass:
376.517421
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Monoisotopic Mass:
376.14080681
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SMILES and InChIs
SMILES:
P(=S)([S-])(OC(C)C)OC(C)C.[NH2+]1C(c2cnccc2)CCCC1
Canonical SMILES:
C1CC[NH2+]C(C1)c1cccnc1.CC(OP(=S)(OC(C)C)[S-])C
InChI:
InChI=1S/C10H14N2.C6H15O2PS2/c1-2-7-12-10(5-1)9-4-3-6-11-8-9;1-5(2)7-9(10,11)8-6(3)4/h3-4,6,8,10,12H,1-2,5,7H2;5-6H,1-4H3,(H,10,11)
InChIKey:
FDGFRSQUNPAUPG-UHFFFAOYSA-N
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Cite this record
CBID:200108 http://www.chembase.cn/molecule-200108.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
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IUPAC Traditional name
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2-(pyridin-3-yl)piperidin-1-ium; diisopropyl sulfanidyl(sulfanylidene)phosphonite
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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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1
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LogD (pH = 5.5)
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-1.9107507
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LogD (pH = 7.4)
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-0.6504358
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Log P
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1.2240554
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Molar Refractivity
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60.3762 cm3
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Polarizability
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19.37171 Å3
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Polar Surface Area
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29.5 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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O,O-diisopropyl phosphorodithioate
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Show
data source
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Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent