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Chemical ID: 6924407
Chemical ID:
6924407
Name [?]:
N,N-bis(2-cyanoethyl)-2-(p-tolylsulfanyl)acetamide
SMILES [?]:
Cc1ccc(cc1)SCC(=O)N(CCC#N)CCC#N
InChi [?]:
InChI=1/C15H17N3OS/c1-13-4-6-14(7-5-13)20-12-15(19)18(10-2-8-16)11-3-9-17/h4-7H,2-3,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,18,3,7,4,6,15,19,13,17,9,2,5,10,16,20,12,11,8/E:(2,3)(4,5)(6,7)(8,9)(10,11)(16,17)/rA:20nCCCCCCCSCCONCCCNCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;t15;s12;s17;s18;t19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17N3OS |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.16834 |
Area: | 535.78 |
Solvation: | -4.22615 |
Coulombic: | -20.509 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 287.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.55 |
LogP (Chemaxon): | 2.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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