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Also known as: 26420-00-8, Diethyl (2-thienylmethyl)malonate, Schembl7450943, Dtxsid101258702, Akos018014507, Diethyl 2-(thiophen-2-ylmethyl)propanedioate
Molecular Formula
C12H16O4S
Molecular Weight
256.32  g/mol
InChI Key
YUIMZHKEFMSQNA-UHFFFAOYSA-N

CAS 26420-00-8
1 2D Structure

CAS 26420-00-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
diethyl 2-(thiophen-2-ylmethyl)propanedioate
2.1.2 InChI
InChI=1S/C12H16O4S/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h5-7,10H,3-4,8H2,1-2H3
2.1.3 InChI Key
YUIMZHKEFMSQNA-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC(=O)C(CC1=CC=CS1)C(=O)OCC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 26420-00-8

2. Diethyl (2-thienylmethyl)malonate

3. Schembl7450943

4. Dtxsid101258702

5. Akos018014507

6. Diethyl 2-(thiophen-2-ylmethyl)propanedioate

7. 1,3-diethyl 2-(2-thienylmethyl)propanedioate

8. 1,3-diethyl 2-[(thiophen-2-yl)methyl]propanedioate

2.3 Create Date
2007-02-09
3 Chemical and Physical Properties
Molecular Weight 256.32 g/mol
Molecular Formula C12H16O4S
XLogP32.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass256.07693016 g/mol
Monoisotopic Mass256.07693016 g/mol
Topological Polar Surface Area80.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity249
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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