24874462 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 49 50 51 52 53 54 55 56 57 58 59 16 8 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 1 1 1 1 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 25 25 26 27 27 27 3 6 8 12 13 23 27 7 9 10 11 14 15 16 13 19 12 17 28 29 30 31 32 33 34 35 36 18 21 37 38 39 40 41 42 43 44 45 20 25 22 23 24 46 22 47 26 48 49 50 51 26 52 53 54 55 56 57 58 59 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 3 6 8 -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 49 50 51 52 53 54 55 56 57 58 59 6.4641 4.732 5.5981 4.732 3 7.3301 3 6.4641 3 2 4 5.5981 3.866 8.1962 6.8301 7.8301 7.3301 5.5981 2.134 7.3301 3.866 6.4641 4.732 2.134 8.1962 3 3.866 3.62 3 2.38 2 1.38 2 4 4.62 4 8.5062 8.7331 7.8862 7.3671 6.5201 6.2932 7.2932 8.1401 8.3671 1.597 7.8671 4.403 6.4641 4.52 4.1215 1.597 8.5062 8.7331 7.8862 3 3.556 3.3291 4.176 1.567 0.567 2.067 -2.433 1.567 2.067 0.567 0.567 2.567 1.567 1.567 0.067 0.067 2.567 2.933 1.201 0.067 -0.933 0.067 -0.933 -0.933 -1.433 -1.433 -0.933 0.567 -1.433 -2.933 2.567 3.187 2.567 2.187 1.567 0.947 0.947 1.567 2.187 2.03 2.877 3.1039 3.243 3.47 2.623 0.891 0.664 1.511 0.377 -1.243 -1.243 -2.053 -0.8504 -1.5407 -1.243 0.0301 0.877 1.1039 -2.053 -2.3961 -3.243 -3.47 5 8 8 8 8 8 8 8 8 8 8 8 8 1 7 7 8 8 12 13 17 18 19 20 21 24 6 13 19 12 17 18 21 20 22 24 22 26 26 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 491 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F0783000400000000000000000000000000000000000306000000000000000014000001A04000000000E04A0D80232078000040A8002204200404208002028100888120608880C2722A4311A823820A5C01128A80780C0F00FC0000180000C20008000030000184000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(methoxymethyl)-4-methyl-benzene IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(methoxymethyl)-4-methylbenzene IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-<I>tert</I>-butylphenoxy)-3-[(<I>S</I>)-<I>tert</I>-butylsulfinyl]-1-(methoxymethyl)-4-methylbenzene IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(methoxymethyl)-4-methylbenzene IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(methoxymethyl)-4-methyl-benzene IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(methoxymethyl)-4-methyl-benzene InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C23H32O3S/c1-16-13-14-17(15-25-8)20(21(16)27(24)23(5,6)7)26-19-12-10-9-11-18(19)22(2,3)4/h9-14H,15H2,1-8H3/t27-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CEAQFKXGANPASW-HHHXNRCGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.20721605 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C23H32O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.6 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)S(=O)C(C)(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)[S@@](=O)C(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 54.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 388.20721605 27 1 1 0 0 0 0 0 1 -1