Chemical ID: 4414648

c1cc(ccc1SCCCn2ccnc2)Cl
Chemical ID:
4414648
Name [?]:
1-[3-(4-chlorophenyl)sulfanylpropyl]imidazole
SMILES [?]:
c1cc(ccc1SCCCn2ccnc2)Cl
InChi [?]:
InChI=1/C12H13ClN2S/c13-11-2-4-12(5-3-11)16-9-1-7-15-8-6-14-10-15/h2-6,8,10H,1,7,9H2
InChi Info:
AuxInfo=1/0/N:9,2,4,1,5,13,10,12,8,15,3,6,16,14,11,7/E:(2,3)(4,5)/rA:16nCCCCCCSCCCNCCNCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;d12;s13;s11d14;s3;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H13ClN2S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:9.30893
Area:456.218
Solvation:-2.09652
Coulombic:-12.396
Bond Count [?]
All:17
Single:12
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:252.764
H-Bond Donors:0
H-Bond Acceptors:0
XLogP:3.74
LogP (Chemaxon):2.99

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Descriptor Annotations

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