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Chemical ID: 7156897
Chemical ID:
7156897
Name [?]:
2-[(3-chlorophenyl)methylsulfanyl]aniline
SMILES [?]:
c1ccc(c(c1)N)SCc2cccc(c2)Cl
InChi [?]:
InChI=1/C13H12ClNS/c14-11-5-3-4-10(8-11)9-16-13-7-2-1-6-12(13)15/h1-8H,9,15H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,13,6,3,15,9,10,14,5,4,16,7,8/rA:16nCCCCCCNSCCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s4;s8;s9;s10;d11;s12;d13;d10s14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClNS |
All Atoms: | 28 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.56065 |
Area: | 436.989 |
Solvation: | -1.36408 |
Coulombic: | -20.4855 |
Bond Count [?]
All: | 17 |
Single: | 11 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 249.76 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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