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183595-53-1 | 2H-1,5-Benzodithiepin-3(4H)-one, 1,5-dioxide, (1R,5R)-
CAS No: 183595-53-1 Catalog No: AG0027Q1 MDL No:
Product Description
Catalog Number:
AG0027Q1
Chemical Name:
2H-1,5-Benzodithiepin-3(4H)-one, 1,5-dioxide, (1R,5R)-
CAS Number:
183595-53-1
Molecular Formula:
C9H8O3S2
Molecular Weight:
228.2880
IUPAC Name:
(1R,5R)-1,5-dioxo-1λ4,5λ4-benzodithiepin-3-one
InChI:
InChI=1S/C9H8O3S2/c10-7-5-13(11)8-3-1-2-4-9(8)14(12)6-7/h1-4H,5-6H2/t13-,14-/m1/s1
InChI Key:
ZKBLWRRLZIMWNI-ZIAGYGMSSA-N
SMILES:
O=C1C[S@@](=O)c2c([S@](=O)C1)cccc2
Properties
Complexity:
272
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
227.991g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.28g/mol
Monoisotopic Mass:
227.991g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
89.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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