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164256018 molecular structure
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2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite

ChemBase ID: 200108
Molecular Formular: C16H29N2O2PS2
Molecular Mass: 376.517421
Monoisotopic Mass: 376.14080681
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

Cite this record

CBID:200108 http://www.chembase.cn/molecule-200108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-yl)piperidin-1-ium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
IUPAC Traditional name
2-(pyridin-3-yl)piperidin-1-ium; diisopropyl sulfanidyl(sulfanylidene)phosphonite
PubChem SID
164256018
PubChem CID
16399560

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16399560 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9107507  LogD (pH = 7.4) -0.6504358 
Log P 1.2240554  Molar Refractivity 60.3762 cm3
Polarizability 19.37171 Å3 Polar Surface Area 29.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
O,O-diisopropyl phosphorodithioate expand Show data source
Classification
Rare Derivatives of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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