4618 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 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 5 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 8 10 3 9 4 5 7 12 13 9 14 15 16 17 11 18 19 20 21 22 23 24 25 26 27 28 2 1 1 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 6 8 10 -1 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 7.1962 4.5981 3.732 2.866 3.232 7.1962 4.232 6.3301 5.4641 8.0622 8.9282 2 3.732 6.7287 5.9316 5.0656 5.8626 8.4607 7.6636 8.6182 9.4651 9.2382 2.31 1.4631 1.69 4.269 4.042 3.1951 -0.366 0.134 -0.366 -0.866 0.5 -1.366 -1.232 0.134 -0.366 0.134 -0.366 -0.366 1.366 0.6089 0.6089 -0.841 -0.841 0.6089 0.6089 -0.903 -0.676 0.1709 0.1709 -0.056 -0.903 1.056 1.903 1.676 3 1 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 201 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0603802600000000000000000000000000000000000000000000000000000000000001A0400002000000084400282000000011A0040000000C04000000000100000000000000000000000000000000000002000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-ethylsulfinyl-ethane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(dimethoxyphosphorylthio)-2-ethylsulfinylethane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-ethylsulfinylethane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-dimethoxyphosphorylsulfanyl-2-ethylsulfinyl-ethane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1-(dimethoxyphosphorylthio)-2-ethylsulfinyl-ethane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C6H15O4PS2/c1-4-13(8)6-5-12-11(7,9-2)10-3/h4-6H2,1-3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PMCVMORKVPSKHZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.01493830 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C6H15O4PS2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)CCSP(=O)(OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCS(=O)CCSP(=O)(OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 97.1 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.01493830 13 1 0 1 0 0 0 0 1 -1