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88332-87-0 | Benzenethiol, 4-nitro-, compd. with N,N-diethylethanamine (1:1)
CAS No: 88332-87-0 Catalog No: AG0046WZ MDL No:
Product Description
Catalog Number:
AG0046WZ
Chemical Name:
Benzenethiol, 4-nitro-, compd. with N,N-diethylethanamine (1:1)
CAS Number:
88332-87-0
Molecular Formula:
C12H20N2O2S
Molecular Weight:
256.3644
IUPAC Name:
N,N-diethylethanamine;4-nitrobenzenethiol
InChI:
InChI=1S/C6H5NO2S.C6H15N/c8-7(9)5-1-3-6(10)4-2-5;1-4-7(5-2)6-3/h1-4,10H;4-6H2,1-3H3
InChI Key:
MMNZKOFRJYWHJS-UHFFFAOYSA-N
SMILES:
Sc1ccc(cc1)[N+](=O)[O-].CCN(CC)CC
Properties
Complexity:
152
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.125g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.364g/mol
Monoisotopic Mass:
256.125g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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