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Chemical ID: 4692146
Chemical ID:
4692146
Name [?]:
3-(p-tolylsulfanyl)pyrazine-2-carbonitrile
SMILES [?]:
Cc1ccc(cc1)Sc2c(nccn2)C#N
InChi [?]:
InChI=1/C12H9N3S/c1-9-2-4-10(5-3-9)16-12-11(8-13)14-6-7-15-12/h2-7H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,7,4,6,12,13,15,2,5,10,9,16,11,14,8/E:(2,3)(4,5)/rA:16nCCCCCCCSCCNCCNCN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;d9s13;s10;t15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.46675 |
Area: | 410.146 |
Solvation: | -1.7869 |
Coulombic: | -16.3272 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 227.286 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.54 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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