CAS 71675-86-0

1 2D Structure

CAS 71675-86-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-amino-5-ethylsulfanyl-2-methoxybenzoic acid

2.1.2 InChI

InChI=1S/C10H13NO3S/c1-3-15-9-4-6(10(12)13)8(14-2)5-7(9)11/h4-5H,3,11H2,1-2H3,(H,12,13)

2.1.3 InChI Key

BVCKAIGDWABZIE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCSC1=C(C=C(C(=C1)C(=O)O)OC)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 71675-86-0

2. 2-methoxy-4-amino-5-ethylthiobenzoic Acid

3. 4-amino-5-ethylsulfanyl-2-methoxybenzoic Acid

4. 4-amino-5-(ethylthio)-2-methoxybenzoicacid

5. 4-amino-5-(ethylthio)-o-anisic Acid

6. 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic Acid

7. 4-amino-5-ethylthio-2-methoxybenzoic Acid Methyl Ester

8. Einecs 275-832-2

9. Schembl7373404

10. Dtxsid20992276

11. Bcp18957

12. Zinc2540787

13. Mfcd04973620

14. Akos015890898

15. Sb79862

16. Ds-13167

17. Db-074458

18. Cs-0151408

19. Ft-0671149

20. E77212

21. Benzoic Acid, 4-amino-5-(ethylthio)-2-methoxy

22. 675m860

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃NO₃S
Molecular Weight	227.28 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	227.06161445 g/mol
Monoisotopic Mass	227.06161445 g/mol
Topological Polar Surface Area	97.8 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	225
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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