Chemical ID: 5270708

c1ccc2c(c1)nc(s2)SCSC(=S)N3CCOCC3
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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