70674155 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 26 26 16 16 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 -1 6 -1 14 1 15 1 16 1 17 1 18 1 19 1 3 3 4 4 5 6 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 17 18 19 24 24 24 24 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 32 54 33 55 18 19 18 19 56 57 58 59 60 61 62 63 64 65 20 21 22 23 30 31 26 28 34 35 27 29 36 37 30 38 39 31 40 41 32 42 43 33 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 3 3 3 3 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 0.2869 3.3608 20.809 12.2099 14.7469 6.1477 15.6129 7.0138 0.5369 3.6108 9.4473 18.0464 0.5369 8.9473 17.5464 8.9473 3.1108 15.6129 7.0138 9.9473 18.5464 9.9473 4.1108 18.211 9.6118 17.3449 8.7458 19.077 10.4779 16.4789 7.8798 19.943 11.3439 18.6095 17.8124 10.0104 9.2133 16.9464 17.7435 8.3473 9.1444 18.6785 19.4755 10.0793 10.8764 16.8774 16.0804 8.2783 7.4813 20.3415 19.5445 11.7424 10.9454 21.346 12.7469 1.0739 0 4.1477 3.0739 9.9842 8.9104 18.5833 17.5095 1.0739 0 1.9875 1.9875 2.25 1 2.75 1.5 1.25 0 4.4875 4.4875 3.975 5.225 6.9875 8.975 7.725 6.475 6.9875 2.25 1 8.975 7.725 6.475 6.9875 2.75 1.5 2.25 1 2.25 1 2.75 1.5 2.75 1.5 3.225 3.225 1.975 1.975 1.775 1.775 0.5251 0.5251 1.775 1.775 0.5251 0.5251 3.225 3.225 1.975 1.975 3.225 3.225 1.975 1.975 2.56 1.31 4.7975 4.7975 4.7975 4.7975 4.285 4.285 5.535 5.535 7.2975 7.2975 8 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 91.5 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F073BC00600000200000000000000000000000000000000000000000000000000000001C04040800000800C540048000001040040100000003000000000000002000000000000000020080000000000000000000001000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 diferrous;nitridooxonium;5-nitropentane-1-thiol;pentahydrate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 iron(2+);nitrilooxonium;5-nitro-1-pentanethiol;pentahydrate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanylidyneoxidanium;iron(2+);5-nitropentane-1-thiol;pentahydrate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 diferrous;nitrilooxonium;5-nitropentane-1-thiol;pentahydrate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/2C5H11NO2S.2Fe.4NO.5H2O/c2*7-6(8)4-2-1-3-5-9;;;4*1-2;;;;;/h2*9H,1-5H2;;;;;;;5*1H2/q;;2*+2;4*+1;;;;; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SPESCSFHVAZZND-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 620.016749 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H32Fe2N6O13S2+8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 620.2 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC[N+](=O)[O-])CCS.C(CC[N+](=O)[O-])CCS.N#[O+].N#[O+].N#[O+].N#[O+].O.O.O.O.O.[Fe+2].[Fe+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 198 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 620.016749 33 0 0 0 0 0 0 0 13 -1