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332871-60-0 molecular structure
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2-{[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid

ChemBase ID: 12800
Molecular Formular: C14H16N2O3S
Molecular Mass: 292.35344
Monoisotopic Mass: 292.08816338
SMILES and InChIs

SMILES:
n1nc(oc1SCC(=O)O)c1ccc(cc1)C(C)(C)C
Canonical SMILES:
OC(=O)CSc1nnc(o1)c1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C14H16N2O3S/c1-14(2,3)10-6-4-9(5-7-10)12-15-16-13(19-12)20-8-11(17)18/h4-7H,8H2,1-3H3,(H,17,18)
InChIKey:
PDRQPLQRWLUFOM-UHFFFAOYSA-N

Cite this record

CBID:12800 http://www.chembase.cn/molecule-12800.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
IUPAC Traditional name
{[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetic acid
Synonyms
[5-(4-tert-Butyl-phenyl)-[1,3,4]oxadiazol-2-yl-sulfanyl]-acetic acid
CAS Number
332871-60-0
MDL Number
MFCD02050798
PubChem SID
160976107
PubChem CID
866201

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
010203 external link Add to cart Please log in.
Data Source Data ID
PubChem 866201 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.995701  H Acceptors
H Donor LogD (pH = 5.5) 1.4900186 
LogD (pH = 7.4) -0.15790224  Log P 3.0036287 
Molar Refractivity 89.2155 cm3 Polarizability 30.298948 Å3
Polar Surface Area 76.22 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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