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176511-01-6 | 2H-1,5-Benzoxathiepin-2-one, 4-(4-bromophenyl)-3,4-dihydro-
CAS No: 176511-01-6 Catalog No: AG0024QA MDL No:
Product Description
Catalog Number:
AG0024QA
Chemical Name:
2H-1,5-Benzoxathiepin-2-one, 4-(4-bromophenyl)-3,4-dihydro-
CAS Number:
176511-01-6
Molecular Formula:
C15H11BrO2S
Molecular Weight:
335.2156
IUPAC Name:
4-(4-bromophenyl)-3,4-dihydro-1,5-benzoxathiepin-2-one
InChI:
InChI=1S/C15H11BrO2S/c16-11-7-5-10(6-8-11)14-9-15(17)18-12-3-1-2-4-13(12)19-14/h1-8,14H,9H2
InChI Key:
AELABDFTUNUYHQ-UHFFFAOYSA-N
SMILES:
O=C1CC(Sc2c(O1)cccc2)c1ccc(cc1)Br
Properties
Complexity:
328
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.966g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
335.215g/mol
Monoisotopic Mass:
333.966g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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