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Chemical ID: 6669921
Chemical ID:
6669921
Name [?]:
2-(2-sulfanylethyl)isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)CCS
InChi [?]:
InChI=1/C10H9NO2S/c12-9-7-3-1-2-4-8(7)10(13)11(9)5-6-14/h1-4,14H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,12,13,5,4,7,10,9,8,11,14/E:(1,2)(3,4)(7,8)(9,10)(12,13)/rA:14nCCCCCCCONCOCCS/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO2S |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.26739 |
Area: | 374.562 |
Solvation: | -2.09666 |
Coulombic: | -29.618 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 207.25 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.81 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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