6112 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 7 6 13 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 2.809 2 7.0949 7.6302 3.618 4.5691 3.309 4.777 5.7281 2.309 5.936 6.887 3.715 5.1887 4.6554 3.9155 3.2442 4.1574 4.6907 6.3477 5.8144 2.3738 1.7026 5.3164 5.8497 7.6846 0.9632 1.551 -2.3105 -0.6632 1.551 1.242 2.5021 0.2638 -0.0452 2.5021 -1.0233 -1.3323 0.9386 1.2636 1.856 2.631 3.1187 0.2422 -0.3501 -0.0235 0.5688 3.1187 2.631 -1.045 -1.6373 -2.5021 5 5 6 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 150 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.396 Cactvs xemistry.com 2012.02.08 1 Count Rotatable Bond 5 E_NROTBONDS 3.396 Cactvs xemistry.com 2012.02.08 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 00000371C0703000600000000000000000000000000120000000000000000000000000000000001A0400080000080084C00080080000020008000090080000000000000000000100000000001200000000400004000000000188C8A08000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3R)-dithiolan-3-yl]pentanoic acid IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3R)-3-dithiolanyl]pentanoic acid IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3R)-dithiolan-3-yl]pentanoic acid IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3R)-1,2-dithiolan-3-yl]pentanoic acid IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 5-[(3R)-dithiolan-3-yl]valeric acid InChI Standard 1 1.0.4 InChI iupac.org 2012.02.08 InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.02.08 AGBQKNBQESQNJD-SSDOTTSWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.043522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C8H14O2S2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.32556 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1CSSC1CCCCC(=O)O SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1CSS[C@@H]1CCCCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 87.9 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 206.043522 12 1 1 0 0 0 0 0 1 1