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14711-62-7 molecular structure
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thian-2-yl acetate

ChemBase ID: 159049
Molecular Formular: C7H12O2S
Molecular Mass: 160.23398
Monoisotopic Mass: 160.05580062
SMILES and InChIs

SMILES:
C1CSC(CC1)OC(=O)C
Canonical SMILES:
CC(=O)OC1CCCCS1
InChI:
InChI=1S/C7H12O2S/c1-6(8)9-7-4-2-3-5-10-7/h7H,2-5H2,1H3
InChIKey:
MFLYPOULZJHAIE-UHFFFAOYSA-N

Cite this record

CBID:159049 http://www.chembase.cn/molecule-159049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thian-2-yl acetate
IUPAC Traditional name
thian-2-yl acetate
Synonyms
Tetrahydro-2H-thiopyran-2-ol Acetate
Acetic Acid Tetrahydro-2H-thiopyran-2-yl Ester
CAS Number
14711-62-7
PubChem SID
162253184
PubChem CID
12669387

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A167660 external link Add to cart
PubChem 12669387 external link
Data Source Data ID Price
TRC
A167660 external link Add to cart Please log in.
Data Source Data ID
PubChem 12669387 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4303288  LogD (pH = 7.4) 1.4303288 
Log P 1.4303288  Molar Refractivity 41.6157 cm3
Polarizability 16.74427 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Apperance
Colorless Oil expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Horton, R.C. Jr., et al.: J. Am Chem. Soc., 119, 12980 (1997)
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PATENTS

PATENTS

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INTERNET

INTERNET

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