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Chemical ID: 4117660
Chemical ID:
4117660
Name [?]:
8-(trifluoromethyl)-2-thia-5-azabicyclo[4.4.0]deca-6,8,10-trien-4-one
SMILES [?]:
c1cc2c(cc1C(F)(F)F)NC(=O)CS2
InChi [?]:
InChI=1/C9H6F3NOS/c10-9(11,12)5-1-2-7-6(3-5)13-8(14)4-15-7/h1-3H,4H2,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,2,5,14,6,4,3,12,7,8,9,10,11,13,15/E:(10,11,12)/rA:15nCCCCCCCFFFNCOCS/rB:s1;d2;s3;d4;d1s5;s6;s7;s7;s7;s4;s11;d12;s12;s3s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H6F3NOS |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.26019 |
Area: | 351.157 |
Solvation: | -2.51874 |
Coulombic: | -39.0719 |
Bond Count [?]
All: | 16 |
Single: | 12 |
Double: | 4 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 233.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.14 |
LogP (Chemaxon): | 2.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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