60868 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 15 15 16 16 16 17 17 17 18 18 18 14 15 4 5 10 11 12 13 14 7 8 9 19 10 13 20 11 21 22 12 23 24 25 26 27 28 29 30 14 16 31 32 17 33 34 18 35 36 37 38 39 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 10 13 20 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5.4594 4.8272 8.3867 5.8258 4.5684 8.1279 7.1501 6.3958 9.9598 8.0161 5.8958 10.2187 6.1842 5.407 4.6207 3.7297 2.891 2 8.1684 7.0391 5.8589 6.7058 9.7478 10.5511 8.5978 7.7529 5.6252 5.3481 10.81 10.4307 4.2476 5.0435 4.1028 3.3068 2.5179 3.3138 2.2815 1.4476 1.7185 -0.558 1.9512 -0.0376 2.0035 0.9852 -1.0035 0.8111 -2.0035 -1.7623 1.3111 -1.1375 -0.7964 1.0699 0.4406 -1.1027 -0.6487 -1.1933 -0.7393 -1.6222 1.6538 -2.3135 -2.5404 -2.3449 -1.9487 1.5256 1.8724 -0.5797 -1.428 -0.9828 -0.2138 -1.5978 -1.5561 -0.1535 -0.1953 -1.6885 -1.6468 -0.1869 -0.4579 -1.2918 8 8 8 8 3 8 2 2 4 5 7 13 4 5 13 14 20 14 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 269 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 0 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371E07300006000000000000000000000000001600000002C58B0000000000000018000001C04004000000D08C55604828113000008A0010460400000000460181000101438500800600220D001840000008000A040011000000E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 3-butylsulfanyl-4-quinuclidin-3-yl-1,2,5-thiadiazole IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-(butylthio)-1,2,5-thiadiazole IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(1-azabicyclo[2.2.2]octan-3-yl)-4-butylsulfanyl-1,2,5-thiadiazole IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 3-(butylthio)-4-quinuclidin-3-yl-1,2,5-thiadiazole InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 WZZPXVURFDJHGI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 3.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 283.11769 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C13H21N3S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 283.45594 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCSC1=NSN=C1C2CN3CCC2CC3 SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 CCCCSC1=NSN=C1C2CN3CCC2CC3 Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 82.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 283.11769 18 1 0 1 0 0 0 0 1 1