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S-Acetylthioacetic Acid

CAT: 0572-TRC-A188680-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-A188680-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1190-93-8
Hazard Statement
Causes skin irritation.
Smiles
CC(=O)SCC(=O)O
Molecular Formula
C4 H6 O3 S
Molecular Weight
134.15
InChI
InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
Additionnal Information
IUPAC name: 2-acetylsulfanylacetic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Acetic acid, 2-(acetylthio)-
CAS Number1190-93-8
PubChem CID14485
IUPAC Name2-acetylsulfanylacetic acid
Molecular FormulaC4H6O3S
Molecular Weight134.16
XLogP0.3
Topological Polar Surface Area79.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity110
SMILES
CC(=O)SCC(=O)O
InChI
InChI=1S/C4H6O3S/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)
InChIKey
QSBWDKUBOZHGOU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Acetic acid, 2-(acetylthio)-
CAS: 1190-93-8
CID: 14485
Formula: C4H6O3S
MW: 134.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.16
XLogP30.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass134.00376522
Monoisotopic Mass134.00376522
Topological Polar Surface Area79.7 Ų
Heavy Atom Count8
Formal Charge0
Complexity110
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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