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16172-23-9 molecular structure
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5-phenyl-1,3-oxazole-2-thiol

ChemBase ID: 260350
Molecular Formular: C9H7NOS
Molecular Mass: 177.22298
Monoisotopic Mass: 177.02483485
SMILES and InChIs

SMILES:
c1(ncc(o1)c1ccccc1)S
Canonical SMILES:
Sc1ncc(o1)c1ccccc1
InChI:
InChI=1S/C9H7NOS/c12-9-10-6-8(11-9)7-4-2-1-3-5-7/h1-6H,(H,10,12)
InChIKey:
OKGRCDVKEPEXFQ-UHFFFAOYSA-N

Cite this record

CBID:260350 http://www.chembase.cn/molecule-260350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-phenyl-1,3-oxazole-2-thiol
IUPAC Traditional name
5-phenyl-1,3-oxazole-2-thiol
Synonyms
5-phenyl-1,3-oxazole-2-thiol
5-PHENYLOXAZOLE-2-THIOL
CAS Number
16172-23-9
MDL Number
MFCD08704427
PubChem SID
164316260
PubChem CID
12230876

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12230876 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3735914  H Acceptors
H Donor LogD (pH = 5.5) 2.2542663 
LogD (pH = 7.4) 1.9623467  Log P 2.259821 
Molar Refractivity 49.2642 cm3 Polarizability 20.357855 Å3
Polar Surface Area 26.03 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.762 expand Show data source
Purity
95% expand Show data source
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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