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Chemical ID: 6517222
Chemical ID:
6517222
Name [?]:
2,5-bis(2-phenoxyethylsulfanyl)-1,3,4-thiadiazole
SMILES [?]:
c1ccc(cc1)OCCSc2nnc(s2)SCCOc3ccccc3
InChi [?]:
InChI=1/C18H18N2O2S3/c1-3-7-15(8-4-1)21-11-13-23-17-19-20-18(25-17)24-14-12-22-16-9-5-2-6-10-16/h1-10H,11-14H2
InChi Info:
AuxInfo=1/0/N:1,23,2,6,22,24,3,5,21,25,8,18,9,17,4,20,11,14,12,13,7,19,10,16,15/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:25nCCCCCCOCCSCNNCSSCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;s11s14;s14;s16;s17;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18N2O2S3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7027 |
Area: | 647.563 |
Solvation: | -3.48639 |
Coulombic: | -24.7221 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 390.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.75 |
LogP (Chemaxon): | 4.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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