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Chemical ID: 6623987
Chemical ID:
6623987
Name [?]:
N,N'-bis(p-tolylsulfonylmethyl)pentanedithioamide
SMILES [?]:
Cc1ccc(cc1)S(=O)(=O)CNC(=S)CCCC(=S)NCS(=O)(=O)c2ccc(cc2)C
InChi [?]:
InChI=1/C21H26N2O4S4/c1-16-6-10-18(11-7-16)30(24,25)14-22-20(28)4-3-5-21(29)23-15-31(26,27)19-12-8-17(2)9-13-19/h6-13H,3-5,14-15H2,1-2H3,(H,22,28)(H,23,29)
InChi Info:
AuxInfo=1/1/N:1,31,16,15,17,3,7,27,29,4,6,26,30,11,21,2,28,5,25,13,18,12,20,9,10,23,24,14,19,8,22/E:(1,2)(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25,26,27)(28,29)(30,31)/gE:(1,2)/CRV:30.6,31.6/rA:31nCCCCCCCSOOCNCSCCCCSNCSOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;d8;s8;s11;s12;d13;s13;s15;s16;s17;d18;s18;s20;s21;d22;d22;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26N2O4S4 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.176 |
Area: | 720.819 |
Solvation: | -4.84448 |
Coulombic: | -32.6986 |
Bond Count [?]
All: | 32 |
Single: | 20 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 498.706 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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