68701945 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 66 16 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 28 29 30 31 32 33 34 63 64 65 66 23 59 24 60 25 61 26 62 11 51 52 12 53 54 13 55 56 14 57 58 15 19 16 20 17 21 18 22 27 35 28 36 29 37 30 38 31 39 32 40 33 41 34 42 27 31 28 32 29 33 30 34 43 44 45 46 47 48 49 50 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 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 1 2 1 2 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 66 5.3429 5.3429 1.403 1.403 9.2828 9.2828 1.403 1.403 9.2828 9.2828 1.403 1.403 9.2828 9.2828 2.269 2.269 10.1488 10.1488 0.5369 0.5369 8.4167 8.4167 1.403 1.403 9.2828 9.2828 2.269 2.269 10.1488 10.1488 0.5369 0.5369 8.4167 8.4167 2.8059 2.8059 10.6857 10.6857 0 0 7.8798 7.8798 2.8059 2.8059 10.6857 10.6857 0 0 7.8798 7.8798 1.9399 0.866 1.9399 0.866 9.8197 8.7458 9.8197 8.7458 0.866 0.866 8.7458 8.7458 5.8798 4.8059 5.8798 4.8059 6.62 4.12 0.31 6.93 0.31 6.93 4.31 10.93 4.31 10.93 3.31 9.93 3.31 9.93 2.81 9.43 2.81 9.43 2.81 9.43 2.81 9.43 1.31 7.93 1.31 7.93 1.81 8.43 1.81 8.43 1.81 8.43 1.81 8.43 3.12 9.74 3.12 9.74 3.12 9.74 3.12 9.74 1.5 8.12 1.5 8.12 1.5 8.12 1.5 8.12 4.62 4.62 11.24 11.24 4.62 4.62 11.24 11.24 0 6.62 0 6.62 6.93 6.93 4.43 4.43 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 22 23 23 24 24 25 25 26 26 15 19 16 20 17 21 18 22 27 28 29 30 31 32 33 34 27 31 28 32 29 33 30 34 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 66.9 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07BB8006000000000000000000000000000000000003060C1800000000000015400001E0010080000080C81900030C680400200800024424000820000202200088800066C8808262282919380700064D01108D807B040000000400000000000000080000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminophenol;hydrogen sulfide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminophenol;sulfane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminophenol;sulfane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminophenol;sulfane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-azanylphenol;sulfane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-aminophenol;hydrogen sulfide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/4C6H7NO.2H2S/c4*7-5-1-3-6(8)4-2-5;;/h4*1-4,8H,7H2;2*1H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 FOOBBTVPBFHYPK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18649786 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C24H32N4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.S.S SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.C1=CC(=CC=C1N)O.S.S Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 187 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.18649786 34 0 0 0 0 0 0 0 6 -1