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306936-93-6 molecular structure
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5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol

ChemBase ID: 77607
Molecular Formular: C9H6Cl2N2OS
Molecular Mass: 261.12774
Monoisotopic Mass: 259.95778918
SMILES and InChIs

SMILES:
n1c(oc(n1)Cc1ccc(c(c1)Cl)Cl)S
Canonical SMILES:
Sc1nnc(o1)Cc1ccc(c(c1)Cl)Cl
InChI:
InChI=1S/C9H6Cl2N2OS/c10-6-2-1-5(3-7(6)11)4-8-12-13-9(15)14-8/h1-3H,4H2,(H,13,15)
InChIKey:
CBYCRFATPPEVBH-UHFFFAOYSA-N

Cite this record

CBID:77607 http://www.chembase.cn/molecule-77607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol
IUPAC Traditional name
5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole-2-thiol
Synonyms
5-(3,4-Dichlorobenzyl)-1,3,4-oxadiazole-2-thiol 95+%
5-(3,4-dichlorobenzyl)-1,3,4-oxadiazole-2-thiol
CAS Number
306936-93-6
MDL Number
MFCD01313851
PubChem SID
162042479
PubChem CID
2735970

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2735970 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.130107  H Acceptors
H Donor LogD (pH = 5.5) 2.809991 
LogD (pH = 7.4) 1.8348743  Log P 2.8976367 
Molar Refractivity 63.2389 cm3 Polarizability 23.747963 Å3
Polar Surface Area 38.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
141-143°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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