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Chemical ID: 5069116
Chemical ID:
5069116
Name [?]:
3-(4-tert-butylcyclohexyl)aminopropane-1-thiol
SMILES [?]:
CC(C)(C)C1CCC(CC1)NCCCS
InChi [?]:
InChI=1/C13H27NS/c1-13(2,3)11-5-7-12(8-6-11)14-9-4-10-15/h11-12,14-15H,4-10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,4,13,6,10,7,9,12,14,5,8,2,11,15/E:(1,2,3)(5,6)(7,8)/rA:15nCCCCCCCCCCNCCCS/rB:s1;s2;s2;s2;s5;s6;s7;s8;s5s9;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H27NS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0945 |
Area: | 443.076 |
Solvation: | -0.98245 |
Coulombic: | -13.3845 |
Bond Count [?]
All: | 15 |
Single: | 15 |
Double: | 0 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 229.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.87 |
LogP (Chemaxon): | 3.45 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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