1 2D Structure

2D Structure

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 Formula	C₁₂H₁₆O₄S
Molecular Weight	256.32 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	256.07693016 g/mol
Monoisotopic Mass	256.07693016 g/mol
Topological Polar Surface Area	80.8 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	249
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

CAS 26420-00-8