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Chemical ID: 5270708
Chemical ID:
5270708
Name [?]:
benzothiazol-2-ylsulfanylmethylsulfanyl-morpholino-methanethione
SMILES [?]:
c1ccc2c(c1)nc(s2)SCSC(=S)N3CCOCC3
InChi [?]:
InChI=1/C13H14N2OS4/c17-13(15-5-7-16-8-6-15)19-9-18-12-14-10-3-1-2-4-11(10)20-12/h1-4H,5-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,16,20,17,19,11,5,4,8,13,7,15,18,14,10,12,9/E:(5,6)(7,8)/rA:20nCCCCCCNCSSCSCSNCCOCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;d13;s13;s15;s16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14N2OS4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.84049 |
Area: | 505.06 |
Solvation: | -2.78601 |
Coulombic: | -24.4012 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 342.527 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.51 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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