24868164 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 16 8 8 8 7 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 2 2 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 3 4 5 7 6 10 9 13 7 9 11 8 20 10 21 22 23 24 12 25 12 26 27 14 28 29 15 16 17 30 18 31 19 32 19 33 34 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 6 2 7 9 11 3 1 7 1 6 8 20 3 1 10 2 8 12 25 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 2.9128 4.1499 2 2.2424 3.318 4.5159 3.6499 3.6499 4.3067 4.5159 5.3819 5.3819 2.818 3.318 4.318 2.818 4.818 3.318 4.318 3.0831 3.4378 3.0393 4.3058 4.9232 4.5159 5.9188 5.9188 2.343 2.343 4.628 2.198 5.438 3.008 4.628 1.1024 2.2695 0.6941 1.8444 0.1946 1.2695 1.7695 2.7695 0.2977 3.2695 1.7695 2.7695 -0.6714 -1.5374 -1.5374 -2.4035 -2.4035 -3.2695 -3.2695 2.0209 3.3521 2.6618 -0.3223 0.2316 3.8895 1.4595 3.0795 -0.2729 -1.0699 -1.0005 -2.4035 -2.4035 -3.8064 -3.8064 3 3 3 8 8 8 8 8 8 6 7 10 14 14 15 16 17 18 9 8 8 15 16 17 18 19 19 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 503 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723000400000000000000000000000000162440000304000000000160040010000001E04004000000C54E5D806B00082000402800220420070C200002000000888000804880A242280B11187300864800098A8079090020E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-10-oxa-4&lambda;<SUP>6</SUP>-thia-3-azatricyclo[5.2.1.0<SUP>1,5</SUP>]dec-8-ene 4,4-dioxide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(phenylmethyl)-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-benzyl-10-oxa-4lambda6-thia-3-azatricyclo[5.2.1.01,5]dec-8-ene 4,4-dioxide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H15NO3S/c16-19(17)13-8-12-6-7-14(13,18-12)10-15(19)9-11-4-2-1-3-5-11/h1-7,12-13H,8-10H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CQSBVXUZUXTEIS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.07726451 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H15NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.34 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C=CC3(C1S(=O)(=O)N(C3)CC4=CC=CC=C4)O2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 55 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.07726451 19 3 0 3 0 0 0 0 1 -1