158403 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 16 8 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 2 3 3 3 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 12 13 13 14 15 15 16 16 17 17 18 5 12 11 4 8 9 19 5 7 6 11 13 14 20 21 22 23 24 25 26 11 12 15 16 14 27 28 17 29 18 30 18 31 32 1 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 2 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 4.666 4.666 6.4144 6.426 5.5321 5.5321 7.3321 7.2746 5.5427 3.8 4.666 3.8 6.426 7.3321 2.9061 2.9061 2 2 6.4073 7.8678 7.5908 7.8079 6.9584 5.8465 5.0022 5.2389 6.4188 7.8678 2.9132 2.9132 1.4643 1.4643 0.7277 -2.2723 1.7623 0.7624 0.2277 -0.7723 0.2485 2.2723 2.2523 -0.7723 -1.2723 0.2277 -1.307 -0.7931 -1.307 0.7624 -0.7931 0.2485 2.3823 0.5606 1.739 2.5885 2.8056 2.7927 2.556 1.7118 -1.9269 -1.1052 -1.9269 1.3823 -1.1052 0.5606 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 6 6 7 10 10 10 12 13 15 16 17 5 12 5 7 6 11 13 14 11 12 15 16 14 17 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 325 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0782000400000000000000000000000000000000000346080000000000000914000001A04000000000D0480D8003201800000088802A05200000200002408100888190000C8082032A015108021002080002889870888C08E80000200000400000000040000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isopropylthioxanthen-9-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-yl-9-thioxanthenone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-ylthioxanthen-9-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-ylthioxanthen-9-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-propan-2-ylthioxanthen-9-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-isopropylthioxanthen-9-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IKVYHNPVKUNCJM-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.07653624 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H14OS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=CC2=C1SC3=CC=CC=C3C2=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C)C1=CC=CC2=C1SC3=CC=CC=C3C2=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 42.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.07653624 18 0 0 0 0 0 0 0 1 -1