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1029-96-5 molecular structure
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2,6-diphenyl-4H-thiopyran-4-one

ChemBase ID: 158670
Molecular Formular: C17H12OS
Molecular Mass: 264.34158
Monoisotopic Mass: 264.060886
SMILES and InChIs

SMILES:
c1ccc(cc1)c1cc(=O)cc(s1)c1ccccc1
Canonical SMILES:
O=c1cc(sc(c1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C17H12OS/c18-15-11-16(13-7-3-1-4-8-13)19-17(12-15)14-9-5-2-6-10-14/h1-12H
InChIKey:
ATWNDGSQGMSBJZ-UHFFFAOYSA-N

Cite this record

CBID:158670 http://www.chembase.cn/molecule-158670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-diphenyl-4H-thiopyran-4-one
IUPAC Traditional name
2,6-diphenylthiopyran-4-one
Synonyms
2,6-Diphenyl-4H-thiopyran-4-one
CAS Number
1029-96-5
MDL Number
MFCD00799527
PubChem SID
162252806
24868949
PubChem CID
136817

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
454656 external link Add to cart Please log in.
Data Source Data ID
PubChem 136817 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6633508  LogD (pH = 7.4) 3.6633508 
Log P 3.6633508  Molar Refractivity 83.4761 cm3
Polarizability 31.272028 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
126-130 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C17H12OS expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 454656 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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