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189961-06-6 | Thianthrene, nitro-, 5-oxide (9CI)
CAS No: 189961-06-6 Catalog No: AG002E74 MDL No:
Product Description
Catalog Number:
AG002E74
Chemical Name:
Thianthrene, nitro-, 5-oxide (9CI)
CAS Number:
189961-06-6
Molecular Formula:
C12H7NO3S2
Molecular Weight:
277.3189
IUPAC Name:
1-nitrothianthrene 5-oxide
InChI:
InChI=1S/C12H7NO3S2/c14-13(15)8-4-3-7-11-12(8)17-9-5-1-2-6-10(9)18(11)16/h1-7H
InChI Key:
BPDWFAYIXZZKGV-UHFFFAOYSA-N
SMILES:
O=S1c2ccccc2Sc2c1cccc2[N+](=O)[O-]
Properties
Complexity:
371
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.987g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
277.312g/mol
Monoisotopic Mass:
276.987g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
119A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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