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510-90-7 molecular structure
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sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide

ChemBase ID: 126287
Molecular Formular: C11H15N2NaO2S
Molecular Mass: 262.30377
Monoisotopic Mass: 262.07519301
SMILES and InChIs

SMILES:
[Na+].O=C1NC(=S)[N-]C(=O)C1(CC(C)C)CC=C
Canonical SMILES:
C=CCC1(CC(C)C)C(=O)[N-]C(=S)NC1=O.[Na+]
InChI:
InChI=1S/C11H16N2O2S.Na/c1-4-5-11(6-7(2)3)8(14)12-10(16)13-9(11)15;/h4,7H,1,5-6H2,2-3H3,(H2,12,13,14,15,16);/q;+1/p-1
InChIKey:
APSWQQYXFMUODF-UHFFFAOYSA-M

Cite this record

CBID:126287 http://www.chembase.cn/molecule-126287.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide
IUPAC Traditional name
sodium 5-(2-methylpropyl)-4,6-dioxo-5-(prop-2-en-1-yl)-2-sulfanylidene-1,3-diazinan-1-ide
Synonyms
Buthalital
CAS Number
510-90-7
PubChem SID
162220626
PubChem CID
57515937
3032320
Chemspider ID
2297324
Wikipedia Title
Buthalital

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1998577  H Acceptors
H Donor LogD (pH = 5.5) 2.4706469 
LogD (pH = 7.4) 2.0742533  Log P 2.479133 
Molar Refractivity 65.2379 cm3 Polarizability 25.548458 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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