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CAS 343322-82-7

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Chemistry

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Also known as: Schembl377848, Ahjqbnvbfjgsmo-uhfffaoysa-n, Ethyl(4-mercapto-2-methylphenoxy)acetate, Ethyl (4-mercapto-2-methyl phenoxy)acetate, Ethyl [(4-mercapto-2-methylphenyl)oxy]acetate, 4-mercapto-2-methylphenoxy-acetic acid ethyl ester

Molecular Formula

C₁₁H₁₄O₃S

Molecular Weight

226.29 g/mol

InChI Key

AHJQBNVBFJGSMO-UHFFFAOYSA-N

1 2D Structure

CAS 343322-82-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate

2.1.2 InChI

InChI=1S/C11H14O3S/c1-3-13-11(12)7-14-10-5-4-9(15)6-8(10)2/h4-6,15H,3,7H2,1-2H3

2.1.3 InChI Key

AHJQBNVBFJGSMO-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Schembl377848

2. Ahjqbnvbfjgsmo-uhfffaoysa-n

3. Ethyl(4-mercapto-2-methylphenoxy)acetate

4. Ethyl (4-mercapto-2-methyl Phenoxy)acetate

5. Ethyl [(4-mercapto-2-methylphenyl)oxy]acetate

6. 4-mercapto-2-methylphenoxy-acetic Acid Ethyl Ester

7. (2-methyl-4-mercapto-phenoxy)-acetic Acid Ethyl Ester

8. (4-mercapto-2-methyl-phenoxy)-acetic Acid Ethyl Ester

2.3 Create Date

2007-07-31

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₁₄O₃S
Molecular Weight	226.29 g/mol
XLogP3	2.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	36.5
Heavy Atom Count	15
Formal Charge	0
Complexity	208
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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