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2126176-82-5 | 2-bromo-8lambda6-thiabicyclo[3.2.1]octane-3,8,8-trione
CAS No: 2126176-82-5 Catalog No: AG01ELV4 MDL No:MFCD31381148
Product Description
Catalog Number:
AG01ELV4
Chemical Name:
2-bromo-8lambda6-thiabicyclo[3.2.1]octane-3,8,8-trione
CAS Number:
2126176-82-5
Molecular Formula:
C7H9BrO3S
Molecular Weight:
253.1136
MDL Number:
MFCD31381148
IUPAC Name:
2-bromo-8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-one
InChI:
InChI=1S/C7H9BrO3S/c8-7-5(9)3-4-1-2-6(7)12(4,10)11/h4,6-7H,1-3H2
InChI Key:
CRNCHDFHEKQLRU-UHFFFAOYSA-N
SMILES:
O=C1CC2CCC(C1Br)S2(=O)=O
Properties
Complexity:
316
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.946g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
253.11g/mol
Monoisotopic Mass:
251.946g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
59.6A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
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