Chemical ID: 4697470

c1cc(ccc1CSc2ccc(cc2)Cl)N
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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Descriptor Annotations

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