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80983-47-7 | Benzenethiol, 4-amino-3-nitro-
CAS No: 80983-47-7 Catalog No: AG005HTA MDL No:
Product Description
Catalog Number:
AG005HTA
Chemical Name:
Benzenethiol, 4-amino-3-nitro-
CAS Number:
80983-47-7
Molecular Formula:
C6H6N2O2S
Molecular Weight:
170.1890
IUPAC Name:
4-amino-3-nitrobenzenethiol
InChI:
InChI=1S/C6H6N2O2S/c7-5-2-1-4(11)3-6(5)8(9)10/h1-3,11H,7H2
InChI Key:
IPNJXBNZEBESNS-UHFFFAOYSA-N
SMILES:
Sc1ccc(c(c1)[N+](=O)[O-])N
Properties
Complexity:
159
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.015g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
170.186g/mol
Monoisotopic Mass:
170.015g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
72.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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