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Also known as: 71675-86-0, 2-methoxy-4-amino-5-ethylthiobenzoic acid, 4-amino-5-ethylsulfanyl-2-methoxybenzoic acid, 4-amino-5-(ethylthio)-2-methoxybenzoicacid, 4-amino-5-(ethylthio)-o-anisic acid, 4-amino-5-(ethylsulfanyl)-2-methoxybenzoic acid
Molecular Formula
C10H13NO3S
Molecular Weight
227.28  g/mol
InChI Key
BVCKAIGDWABZIE-UHFFFAOYSA-N

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 Weight 227.28 g/mol
Molecular Formula C10H13NO3S
XLogP31.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass227.06161445 g/mol
Monoisotopic Mass227.06161445 g/mol
Topological Polar Surface Area97.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity225
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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