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7400-45-5 molecular structure
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methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate

ChemBase ID: 112265
Molecular Formular: C7H12O4S
Molecular Mass: 192.23278
Monoisotopic Mass: 192.04562986
SMILES and InChIs

SMILES:
COC(=O)CCSCC(=O)OC
Canonical SMILES:
COC(=O)CSCCC(=O)OC
InChI:
InChI=1S/C7H12O4S/c1-10-6(8)3-4-12-5-7(9)11-2/h3-5H2,1-2H3
InChIKey:
XNDKLLFGXIEGKL-UHFFFAOYSA-N

Cite this record

CBID:112265 http://www.chembase.cn/molecule-112265.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
IUPAC Traditional name
methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
Synonyms
DIMETHYL 3-THIADIPATE
methyl 3-[(2-methoxy-2-oxoethyl)sulfanyl]propanoate
Methyl 3-[(2-methoxy-2-oxoethyl)thio]propanoate
Methyl 3-[(2-methoxy-2-oxoethyl)thio]propionate
3-[(2-甲氧基-2-氧乙基)硫代]丙酸甲酯
CAS Number
7400-45-5
EC Number
231-002-1
MDL Number
MFCD00043633
PubChem SID
24880343
162096915
PubChem CID
81891

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 81891 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.29323512  LogD (pH = 7.4) 0.29323512 
Log P 0.29323512  Molar Refractivity 45.4953 cm3
Polarizability 18.313496 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
141°C expand Show data source
258-259 °C(lit.) expand Show data source
Flash Point
129.2 °F expand Show data source
54 °C expand Show data source
Refractive Index
n20/D 1.4750(lit.) expand Show data source
Hydrophobicity(logP)
0.588 expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16-24/25 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Bulk Density
1.154 g/mL expand Show data source
Linear Formula
H3CO2CCH2SCH2CH2CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05223215 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 567086 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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