25670 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 16 16 16 15 8 8 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 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 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 26 27 28 29 30 31 32 33 34 35 36 7.1962 5.4641 5.0981 4.5981 3.732 4.0981 8.0622 8.9282 8.5622 7.5622 6.3301 2.866 4.5981 2 4.0981 8.6182 9.4651 9.2382 9.0991 8.8722 8.0252 7.0252 7.2522 8.0991 5.9316 6.7287 3.2646 2.4675 5.073 5.073 1.69 1.4631 2.31 4.635 3.7881 3.5611 -0.366 -0.366 -1.732 -0.866 -1.366 0 -0.866 -1.366 -0 -1.732 -0.866 -0.866 0.866 -1.366 1.732 -1.903 -1.676 -0.8291 -0.31 0.5369 0.31 -1.422 -2.269 -2.042 -1.341 -1.341 -0.3911 -0.3911 0.4675 1.2646 -0.8291 -1.676 -1.903 2.042 2.269 1.422 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0703002600000000000000000000000000000000000000000000000000000000000001A04000020000C00A0C0028200000001180000000000000001000000100000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butylsulfanylmethylsulfanyl-diethoxy-thioxo-lambda5-phosphane IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(tert-butylthio)methylthio]-diethoxy-sulfanylidenephosphorane IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>tert</I>-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-&lambda;<SUP>5</SUP>-phosphane IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 tert-butylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(tert-butylthio)methylthio]-diethoxy-thioxo-phosphorane InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C9H21O2PS3/c1-6-10-12(13,11-7-2)15-8-14-9(3,4)5/h6-8H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XLNZEKHULJKQBA-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.04413043 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C9H21O2PS3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SCSC(C)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCOP(=S)(OCC)SCSC(C)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 101 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 288.04413043 15 0 0 0 0 0 0 0 1 -1