CAS 84611-22-3

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Also known as: 84611-22-3, 2-chloro-n-(2-oxotetrahydrothiophen-3-yl)acetamide, 2-chloro-n-(2-oxo-tetrahydro-thiophen-3-yl)-acetamide, N-chloroacetyl-dl-homocysteine thiolactone, 3-chloroacetamido-2-oxo-tetrahydrothiophene, 2-chloro-n-(2-oxotetrahydro-3-thienyl)acetamide

Molecular Formula

C₆H₈ClNO₂S

Molecular Weight

193.65 g/mol

InChI Key

OSXVVUUZQNPXHC-UHFFFAOYSA-N

1 2D Structure

CAS 84611-22-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-N-(2-oxothiolan-3-yl)acetamide

2.1.2 InChI

InChI=1S/C6H8ClNO2S/c7-3-5(9)8-4-1-2-11-6(4)10/h4H,1-3H2,(H,8,9)

2.1.3 InChI Key

OSXVVUUZQNPXHC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CSC(=O)C1NC(=O)CCl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 84611-22-3

2. 2-chloro-n-(2-oxotetrahydrothiophen-3-yl)acetamide

3. 2-chloro-n-(2-oxo-tetrahydro-thiophen-3-yl)-acetamide

4. N-chloroacetyl-dl-homocysteine Thiolactone

5. 3-chloroacetamido-2-oxo-tetrahydrothiophene

6. 2-chloro-n-(2-oxotetrahydro-3-thienyl)acetamide

7. N-chloroacetyl Dl-homocysteine Thiolactone

8. 2-chloro-n-(tetrahydro-2-oxo-3-thienyl)acetamide

9. 3-(chloroacetamido)dihydro-2(3h)-thiophenone

10. N-chloroacetyl-dl-homocysteinethiolactone

11. Schembl11100048

12. Dtxsid90424610

13. Albb-023422

14. Mfcd07393747

15. Stk792547

16. Akos000302747

17. Akos016162044

18. Ls-07367

19. Cs-0249922

20. Ft-0664540

21. En300-46863

22. A24908

23. Acetamide, 2-chloro-n-(tetrahydro-2-oxo-3-thienyl)-

24. 2-chloro-n~1~-(2-oxotetrahydro-3-thiophenyl)acetamide

25. Z2643958892

2.3 Create Date

2006-04-30

3 Chemical and Physical Properties

Molecular Formula	C₆H₈ClNO₂S
Molecular Weight	193.65 g/mol
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	192.9964274 g/mol
Monoisotopic Mass	192.9964274 g/mol
Topological Polar Surface Area	71.5 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	185
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1