61028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 6 6 6 3 1 1 1 1 1 1 1 1 1 3 -1 5 1 1 1 1 1 2 2 2 3 3 3 4 4 4 2 3 6 7 4 8 9 5 10 11 12 13 14 1 1 1 1 1 1 1 7 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 3.732 4.5981 2.866 5.4641 2 4.1306 3.3335 4.1996 4.9966 2.556 3.176 5.7741 6.001 5.1541 0.5 0 0 0.5 -0.5 0.9749 0.9749 -0.4749 -0.4749 0.5369 -0.5369 -0.0369 0.81 1.0369 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 7.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 1 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 0 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C86000000000000000000000000000000000000000000000000000000000000000000018000000000008008000000200000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 lithium;butane IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 lithium;butane IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 lithium;butane IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 lithium;butane IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 lithium;butane InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C4H9.Li/c1-3-4-2;/h1,3-4H2,2H3;/q-1;+1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 DLEDOFVPSDKWEF-UHFFFAOYSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.08643 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C4H9Li Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.05526 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 [Li+].CCC[CH2-] SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 [Li+].CCC[CH2-] Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 0 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 64.08643 5 0 0 0 0 0 0 0 2 1