Chemical ID: 6623987

Cc1ccc(cc1)S(=O)(=O)CNC(=S)CCCC(=S)NCS(=O)(=O)c2ccc(cc2)C
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue