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NSC51720,6633-98-3, 2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid,Can

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摘 要:NSC51720,6633-98-3, 2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid,Canonical SMILES: CCSCCCC(CCC(CCCSCC)C(=O)O)C(=O)O,InChI: InChI=1/C16H30O4S2/c1-3-21-11-5-7-13(15(17)18)9-10-14(16(19)20)8-6-12-,22-4-2/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/f/h17,1
[Synonyms]
NSC51720
6633-98-3

[Structure]
NSC51720,6633-98-3, 2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid,Can

[ Properties Computed from Structure]
Molecular Weight350.537 [g/mol]
Molecular FormulaC16H30O4S2
XLogP4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count15
Exact Mass350.158551
MonoIsotopic Mass350.158551
Topological Polar Surface Area74.6
Heavy Atom Count22
Formal Charge0
Complexity281
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count2
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2,5-bis(3-ethylsulfanylpropyl)hexanedioic acid
Canonical SMILES: CCSCCCC(CCC(CCCSCC)C(=O)O)C(=O)O
InChI: InChI=1/C16H30O4S2/c1-3-21-11-5-7-13(15(17)18)9-10-14(16(19)20)8-6-12-
22-4-2/h13-14H,3-12H2,1-2H3,(H,17,18)(H,19,20)/f/h17,19H

 
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