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344790-87-0 molecular structure
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1-butyl-1-(cyanosulfanyl)-3-methyl-2,3-dihydro-1H-imidazol-1-ium

ChemBase ID: 798594
Molecular Formular: C9H16N3S+
Molecular Mass: 198.30844
Monoisotopic Mass: 198.10649353
SMILES and InChIs

SMILES:
S(C#N)[N+]1(CN(C=C1)C)CCCC
Canonical SMILES:
CCCC[N+]1(SC#N)C=CN(C1)C
InChI:
InChI=1S/C9H16N3S/c1-3-4-6-12(13-8-10)7-5-11(2)9-12/h5,7H,3-4,6,9H2,1-2H3/q+1
InChIKey:
PNYHBBYWASMPIK-UHFFFAOYSA-N

Cite this record

CBID:798594 http://www.chembase.cn/molecule-798594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-butyl-1-(cyanosulfanyl)-3-methyl-2,3-dihydro-1H-imidazol-1-ium
IUPAC Traditional name
1-butyl-1-(cyanosulfanyl)-3-methyl-2H-imidazol-1-ium
Synonyms
1-butyl-3-methylimidazolium thiocyanate
CAS Number
344790-87-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O11664 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O11664 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1371918  LogD (pH = 7.4) 1.1371919 
Log P 1.1371919  Molar Refractivity 59.15 cm3
Polarizability 21.920107 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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