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1,2-Dithiolane-4-Carboxylicacid

CAT: 0127-OR1024071-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1024071-01Size:100 mg
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CAS Number
2224-02-4
Synonyms
Dithiolane-4-carboxylic acid
Purity
95%
Smiles
C1C(CSS1)C(=O)O

Chemical Information

1,2-Dithiolane-4-carboxylic acid

Asparagusic acid is a sulfur-containing carboxylic acid, a dithiolanecarboxylic acid and a member of dithiolanes. It is a conjugate acid of an asparagusate. It derives from a hydride of a 1,2-dithiolane.

CAS Number2224-02-4
PubChem CID16682
IUPAC Namedithiolane-4-carboxylic acid
Molecular FormulaC4H6O2S2
Molecular Weight150.2
XLogP0.2
Topological Polar Surface Area87.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count8
Formal Charge0
Complexity98
SMILES
C1C(CSS1)C(=O)O
InChI
InChI=1S/C4H6O2S2/c5-4(6)3-1-7-8-2-3/h3H,1-2H2,(H,5,6)
InChIKey
AYGMEFRECNWRJC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,2-Dithiolane-4-carboxylic acid
CAS: 2224-02-4
CID: 16682
Formula: C4H6O2S2
MW: 150.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight150.2
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass149.98092178
Monoisotopic Mass149.98092178
Topological Polar Surface Area87.9 Ų
Heavy Atom Count8
Formal Charge0
Complexity98.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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sc-2229881,3-Dithiolane
XAA06862-012- (4-Hydroxy-3-methoxyphenyl) -1,3-dithiolane
sc-339835A2- (4-chloro-3-nitrophenyl) -1,3-dithiolane
sc-2749962-Methyl-1,3-dithiolane
AR-M01371-011-benzyl-4-phenylpiperidine-4-carboxylicacid
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