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3-Bromopropyl thiolacetate

CAT: 0127-OR1074166-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1074166-01Size:100 mg
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CAS Number
928-46-1
MDL Number
MFCD15144904
Purity
98%
Smiles
CC(SCCCBr)=O

Chemical Information

S-(3-Bromopropyl) ethanethioate
CAS Number928-46-1
PubChem CID11788833
IUPAC NameS-(3-bromopropyl) ethanethioate
Molecular FormulaC5H9BrOS
Molecular Weight197.10
XLogP1.8
Topological Polar Surface Area42.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count8
Formal Charge0
Complexity74
SMILES
CC(=O)SCCCBr
InChI
InChI=1S/C5H9BrOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3
InChIKey
HEVOPKKCJMPBGL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of S-(3-Bromopropyl) ethanethioate
CAS: 928-46-1
CID: 11788833
Formula: C5H9BrOS
MW: 197.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.10
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass195.95575
Monoisotopic Mass195.95575
Topological Polar Surface Area42.4 Ų
Heavy Atom Count8
Formal Charge0
Complexity74.8
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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Alternative Products

CatalogName
261787-013-Bromopropyl thiolacetate
sc-2260383-Chloropropyl thiolacetate
M3394-043-Methyl-2-buten-1-yl Thiolacetate
TRC-M294407-25MG3-Methyl-2-buten-1-yl Thiolacetate-d6
282538-013-Methyl-2-buten-1-yl thiolacetate (3-methyl-2-buten-1-thiol precursor)
TRC-M294405-10MG3-Methyl-2-buten-1-yl Thiolacetate(3-Methyl-2-buten-1-thiol precursor)
GTR19252852Methyl thiolacetate
451163Geranylgeranyl Thiolacetate
WAA78249-01(3-Bromopropyl) cyclobutane
CAA799733-Bromopropyl isothiocyanate

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