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Chemical ID: 6614999
Chemical ID:
6614999
Name [?]:
2-butylsulfanyl-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILES [?]:
CCCCSc1c(c(cc(n1)c2ccc(cc2)Cl)C(F)(F)F)C#N
InChi [?]:
InChI=1/C17H14ClF3N2S/c1-2-3-8-24-16-13(10-22)14(17(19,20)21)9-15(23-16)11-4-6-12(18)7-5-11/h4-7,9H,2-3,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,13,17,14,16,4,9,23,12,15,7,8,10,6,19,18,20,21,22,24,11,5/E:(4,5)(6,7)(19,20,21)/rA:24nCCCCSCCCCCNCCCCCCClCFFFCN/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s12;d13;s14;d15;d12s16;s15;s8;s19;s19;s19;s7;t23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14ClF3N2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5024 |
Area: | 562.467 |
Solvation: | -2.55929 |
Coulombic: | -28.7459 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.82 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 6.18 |
LogP (Chemaxon): | 6.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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