5464207 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 16 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 7 8 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 14 18 18 18 19 19 19 12 13 10 16 11 17 16 34 17 35 14 15 10 18 20 21 11 19 22 23 24 25 26 27 14 16 15 17 15 28 29 30 31 32 33 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 12 1 14 16 4 2 2 1 13 1 15 17 5 3 2 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 7.1485 4.6453 9.6517 5.1805 9.1165 6.0607 8.2363 2.9511 11.3459 3.6942 10.6028 6.3395 7.9575 6.6485 7.6485 5.3884 8.9086 2 12.297 3.4396 2.66 11.637 10.8573 3.2056 3.9853 10.3117 11.0913 1.8084 1.4103 2.1916 12.1054 12.8866 12.4885 4.5908 9.7061 -0.7284 0.2195 0.2195 -1.4278 -1.4278 1.6194 1.6194 0.5796 0.5796 -0.0896 -0.0896 -0.1407 -0.1407 0.8104 0.8104 -0.4497 -0.4497 0.2706 0.2706 0.9613 1.127 1.127 0.9613 -0.4713 -0.637 -0.637 -0.4713 0.8602 0.079 -0.3191 -0.3191 0.079 0.8602 -1.6194 -1.6194 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0703800400000000000000000000000000120000000000000000000000000000000001A04000800000804A0C0020208000006088800805000000008002020100000010000481000002000000000000080002400000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothiophene-3,4-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>E</I>,5<I>E</I>)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,5E)-2,5-bis[hydroxy(propoxy)methylidene]thiolane-3,4-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,5E)-2,5-bis[oxidanyl(propoxy)methylidene]thiolane-3,4-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2E,5E)-2,5-bis[hydroxy(propoxy)methylene]tetrahydrothiophene-3,4-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H16O6S/c1-3-5-17-11(15)9-7(13)8(14)10(19-9)12(16)18-6-4-2/h15-16H,3-6H2,1-2H3/b11-9+,12-10+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CXXZEBSLCSDIFJ-WGDLNXRISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06675940 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H16O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCOC(=C1C(=O)C(=O)C(=C(O)OCCC)S1)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCO/C(=C\1/S/C(=C(/OCCC)\O)/C(=O)C1=O)/O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.06675940 19 0 0 0 2 2 0 0 1 -1