Home Other Building Blocks 2H-benzo[b][1,4]oxathiepin-3(4H)-one

2H-benzo[b][1,4]oxathiepin-3(4H)-one

CAS No.:
112632-24-3
Catalog Number:
AG01BRG4
Molecular Formula:
C9H8O2S
Molecular Weight:
180.2236
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Product Description
Catalog Number:
AG01BRG4
Chemical Name:
2H-benzo[b][1,4]oxathiepin-3(4H)-one
CAS Number:
112632-24-3
Molecular Formula:
C9H8O2S
Molecular Weight:
180.2236
MDL Number:
MFCD17012871
IUPAC Name:
1,5-benzoxathiepin-3-one
InChI:
InChI=1S/C9H8O2S/c10-7-5-11-8-3-1-2-4-9(8)12-6-7/h1-4H,5-6H2
InChI Key:
WNKHFAPQXWKEKG-UHFFFAOYSA-N
SMILES:
O=C1CSc2c(OC1)cccc2
Properties
Complexity:
181  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.025g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.221g/mol
Monoisotopic Mass:
180.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
51.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1  
Properties