Chemical ID: 4692922

Cc1cccc(c1)CSC2=Nc3cc(ccc3SCC2)Cl
Chemical ID:
4692922
Name [?]:
10-chloro-3-(m-tolylmethylsulfanyl)-6-thia-2-azabicyclo[5.4.0]undeca-2,8,10,12-tetraene
SMILES [?]:
Cc1cccc(c1)CSC2=Nc3cc(ccc3SCC2)Cl
InChi [?]:
InChI=1/C17H16ClNS2/c1-12-3-2-4-13(9-12)11-21-17-7-8-20-16-6-5-14(18)10-15(16)19-17/h2-6,9-10H,7-8,11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,3,5,15,16,20,19,7,13,8,2,6,14,12,17,10,21,11,18,9/rA:21nCCCCCCCCSCNCCCCCCSCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s17;s18;s10s19;s14;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H16ClNS2
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:11.8141
Area:525.221
Solvation:-1.31643
Coulombic:-9.53078
Bond Count [?]
All:23
Single:16
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:333.9
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.16
LogP (Chemaxon):6.15

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Descriptor Annotations

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