Chemical ID: 4086362

c1cc(ccc1C(=O)CSc2c(cc3c(n2)CCCC3)C#N)Cl
Chemical ID:
4086362
Name [?]:
2-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES [?]:
c1cc(ccc1C(=O)CSc2c(cc3c(n2)CCCC3)C#N)Cl
InChi [?]:
InChI=1/C18H15ClN2OS/c19-15-7-5-12(6-8-15)17(22)11-23-18-14(10-20)9-13-3-1-2-4-16(13)21-18/h5-9H,1-4,11H2
InChi Info:
AuxInfo=1/0/N:19,18,20,17,1,5,2,4,13,21,9,6,14,12,3,15,7,11,23,22,16,8,10/E:(5,6)(7,8)/rA:23nCCCCCCCOCSCCCCCNCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s18;s14s19;s12;t21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H15ClN2OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:11.033
Area:556.43
Solvation:-2.87772
Coulombic:-18.2099
Bond Count [?]
All:25
Single:17
Double:7
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:342.843
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.92
LogP (Chemaxon):4.32

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Descriptor Annotations

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