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14711-62-7 molecular structure
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thian-3-yl acetate

ChemBase ID: 810524
Molecular Formular: C7H12O2S
Molecular Mass: 160.23398
Monoisotopic Mass: 160.05580062
SMILES and InChIs

SMILES:
C1CCC(CS1)OC(=O)C
Canonical SMILES:
CC(=O)OC1CCCSC1
InChI:
InChI=1S/C7H12O2S/c1-6(8)9-7-3-2-4-10-5-7/h7H,2-5H2,1H3
InChIKey:
BGFWXCCAFUZMHQ-UHFFFAOYSA-N

Cite this record

CBID:810524 http://www.chembase.cn/molecule-810524.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
thian-3-yl acetate
IUPAC Traditional name
thian-3-yl acetate
Synonyms
2-ACETOXYPENTAMETHYLENE SULFIDE
CAS Number
14711-62-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O29202 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O29202 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.076704  LogD (pH = 7.4) 1.076704 
Log P 1.076704  Molar Refractivity 41.7991 cm3
Polarizability 16.73521 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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