CAS 179337-57-6

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Also known as: 179337-57-6, 3-azetidinethiol, 1-(4,5-dihydro-2-thiazolyl)-, monohydrochloride, 1-(4,5-dihydro-2-thiazolyl)-3-azetidinethiol hydrochloride, 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidine-3-thiol;hydrochloride, 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-1-ium-3-thiol;chloride, 1-(4,5-dihydro-2-thiazolyl)-3-azetidinethiol hcl

Molecular Formula

C₆H₁₁ClN₂S₂

Molecular Weight

210.8 g/mol

InChI Key

WLQPQHGYHHHITD-UHFFFAOYSA-N

1 2D Structure

CAS 179337-57-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(4,5-dihydro-1,3-thiazol-2-yl)azetidine-3-thiol;hydrochloride

2.1.2 InChI

InChI=1S/C6H10N2S2.ClH/c9-5-3-8(4-5)6-7-1-2-10-6;/h5,9H,1-4H2;1H

2.1.3 InChI Key

WLQPQHGYHHHITD-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CSC(=N1)N2CC(C2)S.Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 179337-57-6

2. 3-azetidinethiol, 1-(4,5-dihydro-2-thiazolyl)-, Monohydrochloride

3. 1-(4,5-dihydro-2-thiazolyl)-3-azetidinethiol Hydrochloride

4. 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidine-3-thiol;hydrochloride

5. 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidin-1-ium-3-thiol;chloride

6. 1-(4,5-dihydro-2-thiazolyl)-3-azetidinethiol Hcl

7. Tebipenem Impurity 2

8. Schembl7818495

9. Dtxsid30475000

10. 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidine-3-thiol,hydrochloride

11. Amy40567

12. Mfcd18072489

13. Akos016003162

14. Ds-3684

15. Sb67390

16. Ac-26984

17. Db-065267

18. Cs-0068888

19. Ft-0697053

20. 3-mercapto-1-(1,3-thiazolin-2-yl)azetidine Hcl

21. 1-(4,5-dihydrothiazol-2-yl)azetidine-3-thiol Hcl

22. 1-(4,5-dihydrothiazol-2-yl)azetidine-3-thiolhydrochloride

23. 3-mercapto-1-(1,3-thiazolin-2-yl)azetidine Hydrochloride

24. 3-azetidinethiol, 1-(4,5-dihydro-2-thiazolyl)-, Hydrochloride (1:1)

25. 1-(4,5-dihydro-1,3-thiazol-2-yl)azetidine-3-thiol--hydrogen Chloride (1/1)

2.3 Create Date

2007-01-03

3 Chemical and Physical Properties

Molecular Formula	C₆H₁₁ClN₂S₂
Molecular Weight	210.8 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	1
Exact Mass	210.0052184 g/mol
Monoisotopic Mass	210.0052184 g/mol
Topological Polar Surface Area	41.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	163
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	2