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2-Bromoethyl Methanethiosulfonate

CAT: 0572-TRC-B684250-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B684250-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
26139-15-1
Hazard Statement
No Data Available
Smiles
CS(=O)(=O)SCCBr
Molecular Formula
C3 H7 Br O2 S2
Molecular Weight
219.12
InChI
InChI=1S/C3H7BrO2S2/c1-8(5,6)7-3-2-4/h2-3H2,1H3
Additionnal Information
IUPAC name: 1-bromo-2-methylsulfonylsulfanylethane
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2-Bromoethyl Methanethiosulfonate
CAS Number26139-15-1
PubChem CID54331362
IUPAC Name2-bromoethoxy-methyl-oxo-sulfanylidene-lambda6-sulfane
Molecular FormulaC3H7BrO2S2
Molecular Weight219.1
XLogP2.1
Topological Polar Surface Area66.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity149
SMILES
CS(=O)(=S)OCCBr
InChI
InChI=1S/C3H7BrO2S2/c1-8(5,7)6-3-2-4/h2-3H2,1H3
InChIKey
SYOSUDIYCZIKPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromoethyl Methanethiosulfonate
CAS: 26139-15-1
CID: 54331362
Formula: C3H7BrO2S2
MW: 219.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight219.1
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass217.90708
Monoisotopic Mass217.90708
Topological Polar Surface Area66.8 Ų
Heavy Atom Count8
Formal Charge0
Complexity149
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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263202-012-Bromoethyl methanethiosulfonate
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