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Chemical ID: 4781756
Chemical ID:
4781756
Name [?]:
2-[(3-chloro-2-fluoro-phenyl)methylsulfanyl]aniline
SMILES [?]:
c1ccc(c(c1)N)SCc2cccc(c2F)Cl
InChi [?]:
InChI=1/C13H11ClFNS/c14-10-5-3-4-9(13(10)15)8-17-12-7-2-1-6-11(12)16/h1-7H,8,16H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,13,6,3,9,10,14,5,4,15,17,16,7,8/rA:17nCCCCCCNSCCCCCCCFCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11ClFNS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.80576 |
Area: | 440.793 |
Solvation: | -2.21407 |
Coulombic: | -23.7511 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 267.75 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.17 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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