CAS 13206-31-0

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Chemistry

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Also known as: 13206-31-0, 5,5-dimethyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid, Jz7y3897yc, Nsc-120750, 5,5-dimethyl-2-(1-methylethyl)-4-thiazolidinecarboxylic acid, Einecs 236-174-1

Molecular Formula

C₉H₁₇NO₂S

Molecular Weight

203.30 g/mol

InChI Key

JLLDUMMFTKVTLS-UHFFFAOYSA-N

FDA UNII

JZ7Y3897YC

1 2D Structure

CAS 13206-31-0

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5,5-dimethyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C9H17NO2S/c1-5(2)7-10-6(8(11)12)9(3,4)13-7/h5-7,10H,1-4H3,(H,11,12)

2.1.3 InChI Key

JLLDUMMFTKVTLS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)C1NC(C(S1)(C)C)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

JZ7Y3897YC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 13206-31-0

2. 5,5-dimethyl-2-propan-2-yl-1,3-thiazolidine-4-carboxylic Acid

3. Jz7y3897yc

4. Nsc-120750

5. 5,5-dimethyl-2-(1-methylethyl)-4-thiazolidinecarboxylic Acid

6. Einecs 236-174-1

7. Nsc120750

8. Unii-jz7y3897yc

9. Schembl7552953

10. Dtxsid70927518

11. 4-thiazolidinecarboxylicacid, 5,5-dimethyl-2-(1-methylethyl)-

12. Nsc 120750

13. Ds-005541

14. 4-thiazolidinecarboxylic Acid, 2-isopropyl-5,5-dimethyl-

15. 4-thiazolidinecarboxylic Acid, 5,5-dimethyl-2-(1-methylethyl)-

16. 5,5-dimethyl-2-(propan-2-yl)-1,3-thiazolidine-4-carboxylic Acid

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₇NO₂S
Molecular Weight	203.30 g/mol
XLogP3	-0.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	203.09799996 g/mol
Monoisotopic Mass	203.09799996 g/mol
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1