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Chemical ID: 4967072
Chemical ID:
4967072
Name [?]:
N-butyl-N-[2-(2,3,4,5,6-pentachlorophenyl)sulfanylethyl]butan-1-amine
SMILES [?]:
CCCCN(CCCC)CCSc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
InChi [?]:
InChI=1/C16H22Cl5NS/c1-3-5-7-22(8-6-4-2)9-10-23-16-14(20)12(18)11(17)13(19)15(16)21/h3-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,2,8,3,7,4,6,10,11,16,15,17,14,18,13,21,22,20,23,19,5,12/E:(1,2)(3,4)(5,6)(7,8)(12,13)(14,15)(18,19)(20,21)/rA:23nCCCCNCCCCCCSCCCCCCClClClClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s17;s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22Cl5NS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8372 |
Area: | 651.599 |
Solvation: | -1.4528 |
Coulombic: | -8.53236 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 437.682 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 8.36 |
LogP (Chemaxon): | 7.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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