Home > Compound List > Compound details
40241-78-9 molecular structure
click picture or here to close

2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide

ChemBase ID: 81442
Molecular Formular: C4H9BrN2S
Molecular Mass: 197.09666
Monoisotopic Mass: 195.9669813
SMILES and InChIs

SMILES:
N1=C(NCC1)SC.Br
Canonical SMILES:
CSC1=NCCN1.Br
InChI:
InChI=1S/C4H8N2S.BrH/c1-7-4-5-2-3-6-4;/h2-3H2,1H3,(H,5,6);1H
InChIKey:
UPISCLUJZRQPPJ-UHFFFAOYSA-N

Cite this record

CBID:81442 http://www.chembase.cn/molecule-81442.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
IUPAC Traditional name
2-(methylsulfanyl)-4,5-dihydro-1H-imidazole hydrobromide
Synonyms
2-(methylthio)-4,5-dihydro-1H-imidazole hydrobromide
CAS Number
40241-78-9
MDL Number
MFCD01570110
PubChem SID
162068561
PubChem CID
2777335

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777335 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.601529  LogD (pH = 7.4) -0.5159319 
Log P 0.74322104  Molar Refractivity 32.2667 cm3
Polarizability 12.321223 Å3 Polar Surface Area 24.39 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle