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Chemical ID: 4731724
Chemical ID:
4731724
Name [?]:
8-acetyl-5,7-dithia-2-azabicyclo[4.3.0]nona-8,10-dien-3-one
SMILES [?]:
CC(=O)c1cc2c(s1)SCC(=O)N2
InChi [?]:
InChI=1/C8H7NO2S2/c1-4(10)6-2-5-8(13-6)12-3-7(11)9-5/h2H,3H2,1H3,(H,9,11)
InChi Info:
AuxInfo=1/1/N:1,5,10,2,6,4,11,7,13,3,12,9,8/rA:13nCCOCCCCSSCCON/rB:s1;d2;s2;d4;s5;d6;s4s7;s7;s9;s10;d11;s6s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H7NO2S2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.38202 |
Area: | 359.119 |
Solvation: | -2.59596 |
Coulombic: | -27.4376 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 213.279 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.03 |
LogP (Chemaxon): | 0.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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