864 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 16 16 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 2 5 10 12 26 12 6 7 13 8 14 15 10 16 17 9 18 19 11 20 21 22 23 12 24 25 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 5 1 6 7 13 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 8.4813 9.2903 2.5896 3.1249 7.6723 6.7212 7.9813 5.9781 5.027 8.9813 4.2839 3.3328 7.5753 6.2326 7.0123 8.0461 7.3748 6.4666 5.687 4.5384 5.3181 9.5877 8.9165 4.7724 3.9928 2 -0.8341 -0.2463 0.8341 -0.8132 -0.2463 -0.5553 0.7048 0.1138 -0.1952 0.7048 0.4739 0.1649 -0.8586 -0.937 -1.1027 1.3214 0.8337 0.4955 0.6613 -0.5769 -0.7426 0.8337 1.3214 0.8557 1.0214 0.6425 3 5 6 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0703000600000000000000000000000000120000000000000000000000000000000001A0400080000080084C00080080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dithiolan-3-yl)pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(3-dithiolanyl)pentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dithiolan-3-yl)pentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dithiolan-3-yl)pentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(1,2-dithiolan-3-yl)pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 5-(dithiolan-3-yl)valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AGBQKNBQESQNJD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.04352203 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C8H14O2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSSC1CCCCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CSSC1CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 206.04352203 12 1 0 1 0 0 0 0 1 -1