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Home > Fluorides > 123064-58-4
123064-58-4 | Pyrrolidine, 2-[bis(ethylthio)methyl]-1-(5-fluoro-2-nitrobenzoyl)-, (2S)- (9CI)
CAS No: 123064-58-4 Catalog No: AG000K07 MDL No:
Product Description
Catalog Number:
AG000K07
Chemical Name:
Pyrrolidine, 2-[bis(ethylthio)methyl]-1-(5-fluoro-2-nitrobenzoyl)-, (2S)- (9CI)
CAS Number:
123064-58-4
Molecular Formula:
C16H21FN2O3S2
Molecular Weight:
372.4779
IUPAC Name:
[(2S)-2-[bis(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(5-fluoro-2-nitrophenyl)methanone
InChI:
InChI=1S/C16H21FN2O3S2/c1-3-23-16(24-4-2)14-6-5-9-18(14)15(20)12-10-11(17)7-8-13(12)19(21)22/h7-8,10,14,16H,3-6,9H2,1-2H3/t14-/m0/s1
InChI Key:
HQXBNYXGUJMZBB-AWEZNQCLSA-N
SMILES:
CCSC([C@@H]1CCCN1C(=O)c1cc(F)ccc1[N+](=O)[O-])SCC
Properties
Complexity:
444
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
1
Defined Bond Stereocenter Count:
0
Exact Mass:
372.098g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
372.473g/mol
Monoisotopic Mass:
372.098g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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