Chemical ID: 5104071

CSc1ccc(cc1)C(CN2CCNCC2)O
Chemical ID:
5104071
Name [?]:
1-(4-methylsulfanylphenyl)-2-piperazin-1-yl-ethanol
SMILES [?]:
CSc1ccc(cc1)C(CN2CCNCC2)O
InChi [?]:
InChI=1/C13H20N2OS/c1-17-12-4-2-11(3-5-12)13(16)10-15-8-6-14-7-9-15/h2-5,13-14,16H,6-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,7,4,8,13,15,12,16,10,6,3,9,14,11,17,2/E:(2,3)(4,5)(6,7)(8,9)/rA:17cCSCCCCCCCCNCCNCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;s13;s14;s11s15;s9;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20N2OS
All Atoms:17
Heavy Atoms:17
Chiral Atoms:1
ZAP Information [?]
Total:8.08394
Area:449.114
Solvation:-3.14391
Coulombic:-31.6717
Bond Count [?]
All:18
Single:15
Double:3
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:252.377
H-Bond Donors:2
H-Bond Acceptors:3
XLogP:1.31
LogP (Chemaxon):1.66

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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