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313666-46-5 molecular structure
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1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one

ChemBase ID: 311455
Molecular Formular: C12H12N2O2S
Molecular Mass: 248.30088
Monoisotopic Mass: 248.06194863
SMILES and InChIs

SMILES:
c1(n(ccn1)C)SCC(=O)c1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)C(=O)CSc1nccn1C
InChI:
InChI=1S/C12H12N2O2S/c1-14-7-6-13-12(14)17-8-11(16)9-2-4-10(15)5-3-9/h2-7,15H,8H2,1H3
InChIKey:
HHWWUFXETNRHKI-UHFFFAOYSA-N

Cite this record

CBID:311455 http://www.chembase.cn/molecule-311455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethan-1-one
IUPAC Traditional name
1-(4-hydroxyphenyl)-2-[(1-methylimidazol-2-yl)sulfanyl]ethanone
Synonyms
1-(4-hydroxyphenyl)-2-[(1-methyl-1H-imidazol-2-yl)thio]ethanone
CAS Number
313666-46-5
MDL Number
MFCD01536457

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.8442901  LogD (pH = 7.4) 1.8444448 
Log P 2.0082421  Molar Refractivity 68.1719 cm3
Polarizability 25.909292 Å3 Polar Surface Area 55.12 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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