Chemical ID: 4123096

c1c(cc(c2c1[nH]c(n2)S)Cl)C(F)(F)F
Chemical ID:
4123096
Name [?]:
4-chloro-6-(trifluoromethyl)-1H-benzoimidazole-2-thiol
SMILES [?]:
c1c(cc(c2c1[nH]c(n2)S)Cl)C(F)(F)F
InChi [?]:
InChI=1/C8H4ClF3N2S/c9-4-1-3(8(10,11)12)2-5-6(4)14-7(15)13-5/h1-2H,(H2,13,14,15)
InChi Info:
AuxInfo=1/1/N:3,1,2,4,6,5,8,12,11,13,14,15,7,9,10/E:(10,11,12)/rA:15nCCCCCCNCNSClCFFF/rB:s1;d2;s3;d4;d1s5;s6;s7;s5d8;s8;s4;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C8H4ClF3N2S
All Atoms:15
Heavy Atoms:15
Chiral Atoms:0
ZAP Information [?]
Total:7.15935
Area:375.872
Solvation:-2.23745
Coulombic:-36.7367
Bond Count [?]
All:16
Single:12
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:252.645
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.25
LogP (Chemaxon):3.94

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Descriptor Annotations

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