71571537 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 16 8 8 8 8 7 7 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 2 3 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 14 15 15 15 18 19 20 21 20 39 16 17 18 19 11 16 17 13 18 19 9 10 22 23 11 24 25 12 26 27 28 29 13 30 31 32 33 15 16 34 35 17 36 37 20 21 21 38 1 1 2 2 2 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 1 2 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 2.6723 4.5981 8.1182 2 5.5202 6.3582 3.7601 5.4921 5.4921 4.6261 6.3582 4.6261 3.7601 5.8582 6.8582 5.5491 7.1672 2.9511 4.5691 3.2601 4.2601 6.1027 5.7042 4.8815 5.2801 4.0155 4.414 6.9687 6.5702 5.2367 4.8382 3.1495 3.548 5.2517 5.923 6.7933 7.4646 4.6245 2.9245 4.4102 -3.7165 -3.7165 2.3411 2.3411 -3.4377 2.0623 -0.9377 -1.9377 -0.4377 -2.4377 0.5623 1.0623 -4.9765 -4.9765 -4.0255 -4.0255 2.6501 2.6501 3.6011 3.6011 -1.0454 -0.3551 -1.83 -2.5203 -0.33 -1.0203 -2.5454 -1.8551 0.4546 1.1449 1.17 0.4797 -5.1054 -5.5931 -5.5931 -5.1054 4.1027 4.9765 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 499 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733800400000000000000000000000000162000000000000000000000000000000001E04000000000800C1C0040000030000048800215210008000000000000008010800400000120080000400000006208001811500000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanyl-pyrrole-2,5-dione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6-(2,5-dioxo-1-pyrrolidinyl)hexyl]-3-mercaptopyrrole-2,5-dione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6-(2,5-dioxopyrrolidin-1-yl)hexyl]-3-sulfanylpyrrole-2,5-dione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]hexyl]-3-sulfanyl-pyrrole-2,5-dione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-mercapto-1-(6-succinimidohexyl)-3-pyrroline-2,5-quinone InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H18N2O4S/c17-11-5-6-12(18)15(11)7-3-1-2-4-8-16-13(19)9-10(21)14(16)20/h9,21H,1-8H2 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BPCQOUMKOXNKHP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.09872823 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H18N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.37 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=O)N(C1=O)CCCCCCN2C(=O)C=C(C2=O)S SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC(=O)N(C1=O)CCCCCCN2C(=O)C=C(C2=O)S Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 75.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.09872823 21 0 0 0 0 0 0 0 1 -1