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58041-19-3 molecular structure
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5,6-diphenyl-2,3-dihydro-1,4-oxathiine

ChemBase ID: 144576
Molecular Formular: C16H14OS
Molecular Mass: 254.34676
Monoisotopic Mass: 254.07653607
SMILES and InChIs

SMILES:
c1ccc(cc1)C1=C(SCCO1)c1ccccc1
Canonical SMILES:
c1ccc(cc1)C1=C(OCCS1)c1ccccc1
InChI:
InChI=1S/C16H14OS/c1-3-7-13(8-4-1)15-16(18-12-11-17-15)14-9-5-2-6-10-14/h1-10H,11-12H2
InChIKey:
GZVBPNSXCWYLJU-UHFFFAOYSA-N

Cite this record

CBID:144576 http://www.chembase.cn/molecule-144576.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-diphenyl-2,3-dihydro-1,4-oxathiine
IUPAC Traditional name
2,3-diphenyl-5,6-dihydro-1,4-oxathiine
Synonyms
2,3-Dihydro-5,6-diphenyl-1,4-oxathiin
2,3-二氢-5,6-二苯基-1,4-氧硫杂环己二烯
CAS Number
58041-19-3
MDL Number
MFCD00057473
PubChem SID
162238788
24893596
PubChem CID
42621

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 42621 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3881335  LogD (pH = 7.4) 3.3881335 
Log P 3.3881335  Molar Refractivity 79.0608 cm3
Polarizability 30.275974 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
RP5320000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Empirical Formula (Hill Notation)
C16H14OS expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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