Chemical ID: 4117660

c1cc2c(cc1C(F)(F)F)NC(=O)CS2
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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