1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 5-acetyl-3-methylthiophene-2-carboxylate

2.1.2 InChI

InChI=1S/C9H10O3S/c1-5-4-7(6(2)10)13-8(5)9(11)12-3/h4H,1-3H3

2.1.3 InChI Key

HHECXVDQTGFFJM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(SC(=C1)C(=O)C)C(=O)OC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl13994843

2. At39500

3. 2758907-87-6

2.3 Create Date

2015-02-13

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₀O₃S
Molecular Weight	198.24 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	71.6
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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 2758907-87-6