CAS 630-22-8

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3 End Use APIs
12 Related Intermediates

Chemistry

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Also known as: 630-22-8, 2,2,2-trimethylthioacetamide, 2,2-dimethylthiopropionamide, Propanethioamide, 2,2-dimethyl-, Neopentanethioamide, Thiopivalamide

Molecular Formula

C₅H₁₁NS

Molecular Weight

117.22 g/mol

InChI Key

FJZJUSOFGBXHCV-UHFFFAOYSA-N

1 2D Structure

CAS 630-22-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2,2-dimethylpropanethioamide

2.1.2 InChI

InChI=1S/C5H11NS/c1-5(2,3)4(6)7/h1-3H3,(H2,6,7)

2.1.3 InChI Key

FJZJUSOFGBXHCV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C)C(=S)N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 630-22-8

2. 2,2,2-trimethylthioacetamide

3. 2,2-dimethylthiopropionamide

4. Propanethioamide, 2,2-dimethyl-

5. Neopentanethioamide

6. Thiopivalamide

7. 2,2-dimethyl-thiopropionamide

8. 2,2-dimethylthio Propionamide

9. Schembl1026012

10. Niosh/ue4523000

11. Schembl12102191

12. Dtxsid00388714

13. 2-methyl-2-methylthiopropionamide

14. Zinc5713489

15. Mfcd09742834

16. Nsc381432

17. Akos000150524

18. Propionamide, 2-methyl-2-methylthio-

19. Nsc-381432

20. As-10697

21. Db-028038

22. Am20100553

23. Cs-0044786

24. Ft-0698711

25. Ue45230000

26. En300-36990

27. 630d228

28. A846842

29. Z381061566

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₅H₁₁NS
Molecular Weight	117.22 g/mol
XLogP3	1.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	117.06122053 g/mol
Monoisotopic Mass	117.06122053 g/mol
Topological Polar Surface Area	58.1 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	80.6
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