24747913 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 40 41 42 43 44 45 46 47 48 16 8 8 6 6 6 6 6 6 6 6 6 6 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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 16 17 19 19 20 20 20 21 21 22 23 24 25 25 25 26 26 26 15 17 4 37 18 5 6 10 7 27 28 8 29 30 9 31 32 9 33 34 35 36 11 12 16 19 15 16 18 17 18 22 23 38 24 23 39 21 22 25 24 26 40 42 41 43 44 45 46 47 48 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 2 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 40 41 42 43 44 45 46 47 48 8.755 3.4928 8.755 3.4966 4 2.4967 3.5033 2 2.5033 4.3607 5.2248 6.0889 7.8889 9.621 7.8889 6.995 9.621 8.755 6.0889 11.421 11.421 10.5149 6.995 10.5149 12.2851 12.2851 4.4734 4.4765 1.9132 2.602 4.0868 3.398 1.5266 1.5235 2.6134 1.9216 2.9547 7.0022 5.5532 10.5078 10.5078 7.0022 12.5972 12.8208 11.973 11.973 12.8208 12.5972 -2.366 -0.3352 0.634 0.6648 1.5289 0.6686 2.3968 1.5366 2.4007 0.1615 -0.3419 -0.8452 -0.866 -0.866 -1.866 -0.3314 -1.866 -0.366 -1.8868 -0.8452 -1.8868 -0.3314 -2.4007 -2.4007 -0.3419 -2.3902 1.1285 1.9256 0.4588 0.0577 2.6066 3.0078 1.937 1.1399 3.0108 2.615 -0.6431 0.2886 -2.1989 0.2886 -3.0206 -3.0206 -0.8776 -0.0298 0.1939 -2.9259 -2.7022 -1.8544 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 12 12 13 13 13 14 14 14 15 17 19 20 20 21 15 17 16 19 15 16 18 17 18 22 23 24 23 21 22 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 608 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07830004000000000000000000000000000000000003460C1000000000000914000001A04000800000C4480D800320180000208C812A05200080200002408100888190000C8082032A0151080610024800028898788C8C08ED000028000140000A000050000280000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-thioxanthen-9-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-9-thioxanthenone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethylthioxanthen-9-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethylthioxanthen-9-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2,3-dimethyl-7-[2-(1-oxidanylcyclohexyl)ethynyl]thioxanthen-9-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 7-[2-(1-hydroxycyclohexyl)ethynyl]-2,3-dimethyl-thioxanthen-9-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H22O2S/c1-15-12-18-21(13-16(15)2)26-20-7-6-17(14-19(20)22(18)24)8-11-23(25)9-4-3-5-10-23/h6-7,12-14,25H,3-5,9-10H2,1-2H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FOVVLARPCLEDCJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.13405111 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H22O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1C)SC3=C(C2=O)C=C(C=C3)C#CC4(CCCCC4)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC2=C(C=C1C)SC3=C(C2=O)C=C(C=C3)C#CC4(CCCCC4)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 62.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.13405111 26 0 0 0 0 0 0 0 1 -1