Lipoic Acid Impurity 9 (Impurity E)

CAT: 1299-RM-L091635-03Size: 50 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-L091635-03Size:50 mg

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CAS Number

2114407-83-7

Synonyms

5- ((2R) -2-oxido-1,2-dithiolan-3-yl) pentanoic acid

Molecular Formula

C8H14O3S2

Molecular Weight

222.32

Target Alternative Name

Lipoic Acid

Product Name Synonym

5- ((2R) -2-oxido-1,2-dithiolan-3-yl) pentanoic acid

Chemical Information

Lipoic Acid Impurity 9

CAS Number	2114407-83-7
PubChem CID	176480443
IUPAC Name	5-[(2R)-2-oxodithiolan-3-yl]pentanoic acid
Molecular Formula	C8H14O3S2
Molecular Weight	222.3
XLogP	0.6
Topological Polar Surface Area	98.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Heavy Atom Count	13
Formal Charge	0
Complexity	206

SMILES

C1CS[S@@](=O)C1CCCCC(=O)O

InChI

InChI=1S/C8H14O3S2/c9-8(10)4-2-1-3-7-5-6-12-13(7)11/h7H,1-6H2,(H,9,10)/t7?,13-/m1/s1

InChIKey

NTBXHTYZOVLARS-URRWNQLISA-N

Chemical Structure

2D Structure

CAS: 2114407-83-7

CID: 176480443

Formula: C8H14O3S2

MW: 222.3

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.3
XLogP3	0.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	5
Exact Mass	222.03843665
Monoisotopic Mass	222.03843665
Topological Polar Surface Area	98.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
HY-Z9106-01	Lipoic acid impurity 1
OR1007024-01	Ethyl methyl adipate (Lipoic acid Impurity)
AR-T04899-01	Alpha Lipoic Acid Ethyl Ester Impurity
AR-T01862-01	Rac-Lipoic Acid Impurity 3 (S-Oxide)
AR-T01863-01	R-Lipoic Acid Impurity 1 (S-Oxide)
AR-T01864-01	R-Lipoic Acid Impurity 2 (S-Oxide)
AR-A02667-01	Acetylsalicylic Acid Impurity A (Aspirin Impurity A)
AR-F01953-01	Folinic Acid Impurity A (Methotrexate Impurity K)
AR-M01253-01	Mefenamic Acid Impurity A
CS-O-33199	Topramezone Acid impurity