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Chemical ID: 7113756
Chemical ID:
7113756
Name [?]:
4-methyl-N-[(4-methylsulfanylphenyl)methyl]aniline
SMILES [?]:
Cc1ccc(cc1)NCc2ccc(cc2)SC
InChi [?]:
InChI=1/C15H17NS/c1-12-3-7-14(8-4-12)16-11-13-5-9-15(17-2)10-6-13/h3-10,16H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,3,7,11,15,4,6,12,14,9,2,10,5,13,8,16/E:(3,4)(5,6)(7,8)(9,10)/rA:17nCCCCCCCNCCCCCCCSC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d13;d10s14;s13;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17NS |
All Atoms: | 34 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.95136 |
Area: | 455.16 |
Solvation: | -1.42763 |
Coulombic: | -15.0444 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 243.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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