3110915 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 16 16 16 8 8 8 7 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 2 2 3 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 4 5 9 11 12 13 12 14 15 8 12 28 9 10 21 22 23 11 24 25 26 27 14 29 30 31 32 16 17 18 33 19 34 20 35 20 36 37 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 7 9 10 21 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 35 36 37 4.9641 4.5981 3.732 4.9641 4.013 2.866 5.4641 5.4641 4.6551 6.2731 5.9641 4.5981 3.732 3.732 2.866 2 3.732 2 3.732 2.866 6.0165 4.0887 4.3451 6.5831 6.8395 6.5706 5.8993 6.001 3.52 3.1215 3.9441 4.3426 1.4631 4.269 1.4631 4.269 2.866 4.0194 -0.0194 1.4806 5.0194 4.3284 -2.0194 1.4806 2.4806 3.0684 3.0684 4.0194 0.9806 -0.5194 -1.5194 -3.0194 -3.5194 -3.5194 -4.5194 -4.5194 -5.0194 2.1991 3.3205 2.5314 2.5314 3.3205 4.1483 4.636 1.1706 0.0632 -0.6271 -2.102 -1.4118 -3.2094 -3.2094 -4.8294 -4.8294 -5.6394 3 8 8 8 8 8 8 8 15 15 16 17 18 19 7 16 17 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 413 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0723000600000000000000000000000000120000000300000000000000000010000001E0410000000082CE5D006B00682C0040A8400204200704208006020190888800E08880C2622A4311A863820A4D01128A8078040000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,1-dioxo-3-thiolanyl)carbamodithioic acid 2-phenoxyethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyethyl <I>N</I>-(1,1-dioxothiolan-3-yl)carbamodithioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyethyl N-(1,1-dioxothiolan-3-yl)carbamodithioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-phenoxyethyl N-[1,1-bis(oxidanylidene)thiolan-3-yl]carbamodithioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-(1,1-diketothiolan-3-yl)carbamodithioic acid 2-phenoxyethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H17NO3S3/c15-20(16)9-6-11(10-20)14-13(18)19-8-7-17-12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,14,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UEXGFLKRTHATNV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.03705692 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H17NO3S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)(=O)CC1NC(=S)SCCOC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CS(=O)(=O)CC1NC(=S)SCCOC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 121 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.03705692 20 1 0 1 0 0 0 0 1 2