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Chemical ID: 5511152
Chemical ID:
5511152
Name [?]:
5-(o-tolyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
Cc1ccccc1N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C18H21N3OS/c1-13-8-4-5-9-15(13)21-17(23)14(12-19)16(22)20-18(21)10-6-2-3-7-11-18/h4-5,8-9,23H,2-3,6-7,10-11H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,17,18,4,5,16,19,3,6,15,20,21,2,10,7,11,9,14,22,13,8,12,23/E:(2,3)(6,7)(10,11)/rA:23nCCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s11;s8s13;s14;s15;s16;s17;s18;s14s19;s10;t21;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1589 |
Area: | 484.167 |
Solvation: | -1.9453 |
Coulombic: | -34.6188 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 327.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.54 |
LogP (Chemaxon): | 4.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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