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Home > Nitro Compounds > 827599-12-2
827599-12-2 | Benzoxazole, 2,3-dihydro-2,2-bis(methylthio)-5-nitro-
CAS No: 827599-12-2 Catalog No: AG004YTB MDL No:
Product Description
Catalog Number:
AG004YTB
Chemical Name:
Benzoxazole, 2,3-dihydro-2,2-bis(methylthio)-5-nitro-
CAS Number:
827599-12-2
Molecular Formula:
C9H10N2O3S2
Molecular Weight:
258.3173
IUPAC Name:
2,2-bis(methylsulfanyl)-5-nitro-3H-1,3-benzoxazole
InChI:
InChI=1S/C9H10N2O3S2/c1-15-9(16-2)10-7-5-6(11(12)13)3-4-8(7)14-9/h3-5,10H,1-2H3
InChI Key:
LRKPWXMHVBSVLM-UHFFFAOYSA-N
SMILES:
CSC1(SC)Oc2c(N1)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
280
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.013g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
258.31g/mol
Monoisotopic Mass:
258.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
118A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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