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Chemical ID: 4692922
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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