CAS 20054-45-9

1 2D Structure

CAS 20054-45-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-methyl-2-sulfanylbenzamide

2.1.2 InChI

InChI=1S/C8H9NOS/c1-9-8(10)6-4-2-3-5-7(6)11/h2-5,11H,1H3,(H,9,10)

2.1.3 InChI Key

VIFOAZNEQRHREM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=CC=CC=C1S

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 20054-45-9

2. N-methyl-2-sulfanylbenzamide

3. 2-mercapto-n-methyl-benzamide

4. Benzamide, 2-mercapto-n-methyl-

5. N-methylthiosalicylamide

6. 2- Mercapto-n-methyllbenzamide

7. Ambz0056

8. Schembl2829218

9. Dtxsid10403947

10. Zinc397122

11. Bcp11862

12. Mfcd00136334

13. Akos000196042

14. Ac-26794

15. As-75577

16. Am20090683

17. Cs-0016511

18. Ft-0690189

19. F12015

20. 054m459

21. 3-(2-bromoacetyl)-5-chloro-n-(2-methoxyethyl)thiophene-2-sulfonamide

2.3 Create Date

2005-09-15

3 Chemical and Physical Properties

Molecular Formula	C₈H₉NOS
Molecular Weight	167.23 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	167.04048508 g/mol
Monoisotopic Mass	167.04048508 g/mol
Topological Polar Surface Area	30.1 Å²
Heavy Atom Count	11
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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