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Chemical ID: 6715313
Chemical ID:
6715313
Name [?]:
3-benzothiazol-2-ylsulfanylpropanoate
SMILES [?]:
c1ccc2c(c1)nc(s2)SCCC(=O)[O-]
InChi [?]:
InChI=1/C10H9NO2S2/c12-9(13)5-6-14-10-11-7-3-1-2-4-8(7)15-10/h1-4H,5-6H2,(H,12,13)/p-1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,12,11,5,4,13,8,7,14,15,10,9/E:(12,13)/rA:15nCCCCCCNCSSCCCOO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;s11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8NO2S2- |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -33.0169 |
Area: | 413.035 |
Solvation: | -43.3428 |
Coulombic: | -6.58372 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 238.308 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.3 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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