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60359-72-0 molecular structure
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1-[(2-phenoxyethyl)sulfanyl]ethan-1-one

ChemBase ID: 149575
Molecular Formular: C10H12O2S
Molecular Mass: 196.26608
Monoisotopic Mass: 196.05580062
SMILES and InChIs

SMILES:
CC(=O)SCCOc1ccccc1
Canonical SMILES:
CC(=O)SCCOc1ccccc1
InChI:
InChI=1S/C10H12O2S/c1-9(11)13-8-7-12-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey:
MDZLAKVKAKOCPS-UHFFFAOYSA-N

Cite this record

CBID:149575 http://www.chembase.cn/molecule-149575.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-phenoxyethyl)sulfanyl]ethan-1-one
IUPAC Traditional name
1-[(2-phenoxyethyl)sulfanyl]ethanone
Synonyms
Thioacetic acid, (S)-(2-phenoxy-ethyl ester)
S-(2-Phenoxyethyl)thioacetate
S-?(2-?Phenoxyethyl)?thioacetate
硫代乙酸(S)-(2-苯氧基乙酯)
S-(2-苯氧基乙基)硫代乙酸
CAS Number
60359-72-0
MDL Number
MFCD03094014
PubChem SID
24878818
162243738
PubChem CID
4349544

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4349544 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.061542  LogD (pH = 7.4) 2.061542 
Log P 2.061542  Molar Refractivity 54.4639 cm3
Polarizability 21.544296 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)
Melting Point
47-51 °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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C10H12O2S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 545252 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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