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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

CAS 84611-22-3
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 Weight 193.65 g/mol
Molecular Formula C6H8ClNO2S
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass192.9964274 g/mol
Monoisotopic Mass192.9964274 g/mol
Topological Polar Surface Area71.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity185
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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