Chemical ID: 5790552

Cc1ccc(cc1)C(=O)CSc2c(cc3c(n2)CCCC3)C#N
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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Descriptor Annotations

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