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36955-33-6 molecular structure
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3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole

ChemBase ID: 53259
Molecular Formular: C3H3BrN2S2
Molecular Mass: 211.10332
Monoisotopic Mass: 209.89210211
SMILES and InChIs

SMILES:
c1(nc(ns1)Br)SC
Canonical SMILES:
CSc1nc(ns1)Br
InChI:
InChI=1S/C3H3BrN2S2/c1-7-3-5-2(4)6-8-3/h1H3
InChIKey:
SLMCXSVDKBFAAZ-UHFFFAOYSA-N

Cite this record

CBID:53259 http://www.chembase.cn/molecule-53259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole
IUPAC Traditional name
3-bromo-5-(methylsulfanyl)-1,2,4-thiadiazole
Synonyms
3-Bromo-5-(methylthio)-1,2,4-thiadiazole
CAS Number
36955-33-6
MDL Number
MFCD02946284
PubChem SID
162058022
PubChem CID
2761286

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 2761286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.704115  LogD (pH = 7.4) 2.704115 
Log P 2.704115  Molar Refractivity 41.4094 cm3
Polarizability 15.386832 Å3 Polar Surface Area 25.78 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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