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Chemical ID: 4697470
Chemical ID:
4697470
Name [?]:
4-[(4-chlorophenyl)sulfanylmethyl]aniline
SMILES [?]:
c1cc(ccc1CSc2ccc(cc2)Cl)N
InChi [?]:
InChI=1/C13H12ClNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
InChi Info:
AuxInfo=1/0/N:1,5,11,13,2,4,10,14,7,6,12,3,9,15,16,8/E:(1,2)(3,4)(5,6)(7,8)/rA:16nCCCCCCCSCCCCCCClN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;s3;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12ClNS |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.63171 |
Area: | 440.789 |
Solvation: | -1.38801 |
Coulombic: | -20.0322 |
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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