Chemical ID: 4967072

CCCCN(CCCC)CCSc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl
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

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