17423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 15 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 7 7 7 8 8 9 9 9 10 10 10 11 11 11 3 7 8 11 4 5 6 9 10 8 12 13 14 15 16 17 18 19 20 21 22 23 24 1 1 1 1 1 1 2 1 1 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 4.5981 7.1962 3.732 2.866 3.232 4.232 5.4641 6.3301 2 3.732 8.0622 5.0656 5.8626 6.7287 5.9316 2.31 1.4631 1.69 4.269 4.042 3.1951 8.3722 8.5991 7.7522 0.067 -0.433 -0.433 -0.933 0.433 -1.299 -0.433 0.067 -0.433 1.299 0.067 -0.908 -0.908 0.5419 0.5419 0.1039 -0.123 -0.9699 0.989 1.836 1.609 -0.4699 0.377 0.6039 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 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 0 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 00000371C0603002600000000000000000000000000000000000000000000000000000000000001A040000200000008440028200000001180040000000800000000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-methylsulfanyl-ethane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(dimethoxyphosphorylthio)-2-(methylthio)ethane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-methylsulfanylethane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-methylsulfanyl-ethane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(dimethoxyphosphorylthio)-2-(methylthio)ethane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C5H13O3PS2/c1-7-9(6,8-2)11-5-4-10-3/h4-5H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PSTWJANBJOHFQJ-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 2021.10.14 216.00437362 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C5H13O3PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=O)(OC)SCCSC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COP(=O)(OC)SCCSC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 86.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 216.00437362 11 0 0 0 0 0 0 0 1 -1