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Chemical ID: 4760354
Chemical ID:
4760354
Name [?]:
2-[(2-chlorophenyl)methylsulfanyl]aniline
SMILES [?]:
c1ccc(c(c1)CSc2ccccc2N)Cl
InChi [?]:
InChI=1/C13H12ClNS/c14-11-6-2-1-5-10(11)9-16-13-8-4-3-7-12(13)15/h1-8H,9,15H2
InChi Info:
AuxInfo=1/0/N:1,2,12,11,6,3,13,10,7,5,4,14,9,16,15,8/rA:16nCCCCCCCSCCCCCCNCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s11;d12;d9s13;s14;s4;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClNS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.30877 |
Area: | 426.091 |
Solvation: | -1.3435 |
Coulombic: | -20.5896 |
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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