30684 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 16 16 15 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 5 7 8 8 8 9 9 9 11 11 12 12 12 13 13 13 10 11 10 11 4 5 6 7 8 9 10 12 14 15 13 16 17 18 19 20 21 22 23 24 25 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3 2 3.4483 3.1895 4.4142 2.4824 3.7071 3.8966 5.1213 3 2 3.6378 6.0872 4.4585 4.2522 5.3833 4.6134 2 1.38 3.0389 3.4773 4.2366 5.9268 6.6861 6.2477 2.656 1.656 -0.017 -0.983 -0.2759 0.2418 0.9489 -1.6901 0.4313 1.656 2.656 -2.656 0.1724 -1.9521 -1.1822 0.9932 0.7869 3.276 2.656 -2.4955 -3.2549 -2.8165 -0.4264 0.012 0.7713 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 230 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0623002600000000000000000000000480000000000000000000000000000000000001E04008020000000A080028200000001182040000000800001000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-diethoxyphosphoryl-1,3-dithietan-2-imine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-diethoxyphosphoryl-1,3-dithietan-2-imine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-diethoxyphosphoryl-1,3-dithietan-2-imine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-diethoxyphosphoryl-1,3-dithietan-2-imine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-diethoxyphosphoryl-1,3-dithietan-2-imine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 diethoxyphosphoryl(1,3-dithietan-2-ylidene)amine InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H12NO3PS2/c1-3-9-11(8,10-4-2)7-6-12-5-13-6/h3-5H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RHJOIOVESMTJEK-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.99962259 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H12NO3PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 241.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(N=C1SCS1)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=O)(N=C1SCS1)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 98.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 240.99962259 13 0 0 0 0 0 0 0 1 1