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Chemical ID: 4261197
Chemical ID:
4261197
Name [?]:
2-[1-(2,4-dimethylphenyl)-3-oxo-3-(2-thienyl)propyl]propanedinitrile
SMILES [?]:
Cc1ccc(c(c1)C)C(CC(=O)c2cccs2)C(C#N)C#N
InChi [?]:
InChI=1/C18H16N2OS/c1-12-5-6-15(13(2)8-12)16(14(10-19)11-20)9-17(21)18-4-3-7-22-18/h3-8,14,16H,9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,15,14,3,4,16,7,10,19,21,2,6,18,5,9,11,13,20,22,12,17/E:(10,11)(19,20)/rA:22cCCCCCCCCCCCOCCCCSCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;d13;s14;d15;s13s16;s9;s18;t19;s18;t21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.63989 |
Area: | 520.132 |
Solvation: | -3.3634 |
Coulombic: | -13.8496 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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