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Chemical ID: 5790552
Chemical ID:
5790552
Name [?]:
2-[2-oxo-2-(p-tolyl)ethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1)C(=O)CSc2c(cc3c(n2)CCCC3)C#N
InChi [?]:
InChI=1/C19H18N2OS/c1-13-6-8-14(9-7-13)18(22)12-23-19-16(11-20)10-15-4-2-3-5-17(15)21-19/h6-10H,2-5,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,3,7,4,6,14,22,10,2,5,15,13,16,8,12,23,17,9,11/E:(6,7)(8,9)/rA:23nCCCCCCCCOCSCCCCCNCCCCCN/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s16;s18;s19;s15s20;s13;t22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6685 |
Area: | 540.368 |
Solvation: | -2.84073 |
Coulombic: | -18.0436 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 322.425 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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