CAS 859199-06-7

1 2D Structure

CAS 859199-06-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(5-bromo-4-methylthiophen-2-yl)ethanone

2.1.2 InChI

InChI=1S/C7H7BrOS/c1-4-3-6(5(2)9)10-7(4)8/h3H,1-2H3

2.1.3 InChI Key

KQZYEQHMHCHZKP-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 859199-06-7

2. Ethanone,1-(5-bromo-4-methyl-2-thienyl)-

3. 1-(5-bromo-4-methylthiophen-2-yl)ethan-1-one

4. 1-(5-bromo-4-methyl-thiophen-2-yl)-ethanone

5. 1-{5-bromo-4-methyl-thiophen-2-yl}-ethanone

6. Schembl45690

7. Dtxsid10670319

8. Kqzyeqhmhchzkp-uhfffaoysa-n

9. Akos016000366

10. Ds-5428

11. Cs-0153749

12. Ethyle-(dihydrofuran-2-ylidene)acetate

13. En300-207810

14. O10304

15. A841492

16. 1-(5-bromo-4-methyl-2-thienyl)ethanone;1-(5-bromo-4-methylthiophen-2-yl)ethanone

2.3 Create Date

2010-06-03

3 Chemical and Physical Properties

Molecular Formula	C₇H₇BrOS
Molecular Weight	219.10 g/mol
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	45.3
Heavy Atom Count	10
Formal Charge	0
Complexity	149
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

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