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4-Mercapto-2-butanone

CAT: 0572-TRC-M202730-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M202730-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
34619-12-0
Synonyms
4-Mercapto-2-butanone
Hazard Statement
No Data Available
Smiles
CC(=O)CCS
Molecular Formula
C4 H8 O S
Molecular Weight
104.171
InChI
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
Additionnal Information
IUPAC name: 4-sulfanylbutan-2-one
Shipping Conditions
Room Temperature

Chemical Information

4-Mercapto-2-butanone

4-Mercapto-2-butanone is a ketone.

CAS Number34619-12-0
PubChem CID61936
IUPAC Name4-sulfanylbutan-2-one
Molecular FormulaC4H8OS
Molecular Weight104.17
XLogP0.2
Topological Polar Surface Area18.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity51
SMILES
CC(=O)CCS
InChI
InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3
InChIKey
LBFXPJUFQGXMJY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Mercapto-2-butanone
CAS: 34619-12-0
CID: 61936
Formula: C4H8OS
MW: 104.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight104.17
XLogP30.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass104.02958605
Monoisotopic Mass104.02958605
Topological Polar Surface Area18.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity51.5
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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