Chemical ID: 4261197

Cc1ccc(c(c1)C)C(CC(=O)c2cccs2)C(C#N)C#N
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

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Descriptor Annotations

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