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Chemical ID: 5281116
Chemical ID:
5281116
Name [?]:
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethylsulfanyl]benzothiazole
SMILES [?]:
Cc1nnc(s1)SCSc2nc3ccccc3s2
InChi [?]:
InChI=1/C11H9N3S4/c1-7-13-14-11(17-7)16-6-15-10-12-8-4-2-3-5-9(8)18-10/h2-5H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,15,13,16,8,2,12,17,10,5,11,3,4,9,7,6,18/rA:18nCCNNCSSCSCNCCCCCCS/rB:s1;d2;s3;d4;s2s5;s5;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9N3S4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6369 |
Area: | 483.709 |
Solvation: | -1.45579 |
Coulombic: | -12.8905 |
Bond Count [?]
All: | 20 |
Single: | 14 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.473 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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