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Chemical ID: 5208958
Chemical ID:
5208958
Name [?]:
2-(9-ethylthioxanthen-9-yl)propanedinitrile
SMILES [?]:
CCC1(c2ccccc2Sc3c1cccc3)C(C#N)C#N
InChi [?]:
InChI=1/C18H14N2S/c1-2-18(13(11-19)12-20)14-7-3-5-9-16(14)21-17-10-6-4-8-15(17)18/h3-10,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,6,14,7,15,5,13,8,16,18,20,17,4,12,9,11,3,19,21,10/E:(3,4)(5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(19,20)/rA:21cCCCCCCCCCSCCCCCCCCNCN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s3s11;d12;s13;d14;d11s15;s3;s17;t18;s17;t20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.0614 |
Area: | 444.215 |
Solvation: | -2.04397 |
Coulombic: | -8.73183 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 290.383 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.73 |
LogP (Chemaxon): | 5.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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