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871-58-9 molecular structure
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potassium (butoxymethanethioyl)sulfanide

ChemBase ID: 55181
Molecular Formular: C5H9KOS2
Molecular Mass: 188.35266
Monoisotopic Mass: 187.97318859
SMILES and InChIs

SMILES:
CCCCOC(=S)[S-].[K+]
Canonical SMILES:
[S-]C(=S)OCCCC.[K+]
InChI:
InChI=1S/C5H10OS2.K/c1-2-3-4-6-5(7)8;/h2-4H2,1H3,(H,7,8);/q;+1/p-1
InChIKey:
OMKVZYFAGQKILB-UHFFFAOYSA-M

Cite this record

CBID:55181 http://www.chembase.cn/molecule-55181.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
potassium (butoxymethanethioyl)sulfanide
IUPAC Traditional name
potassium (butoxymethanethioyl)sulfanide
Synonyms
Potassium (butoxycarbonothioyl)sulfide
CAS Number
871-58-9
MDL Number
MFCD00059688
PubChem SID
162059944
PubChem CID
11424037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 11424037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1406795  H Acceptors
H Donor LogD (pH = 5.5) 1.9804913 
LogD (pH = 7.4) 1.9802495  Log P 3.1232283 
Molar Refractivity 43.2878 cm3 Polarizability 17.476187 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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