10877097 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 5 18 6 19 8 20 5 6 7 9 8 10 11 12 13 14 15 16 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 5 7 6 9 2 1 5 1 4 8 10 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 4.269 6.8671 2.5369 5.135 4.269 6.001 5.135 3.403 5.672 4.8059 5.6025 6.3996 5.755 5.135 4.515 3.8015 3.0044 3.732 7.404 2 -1.095 0.405 -0.095 0.405 -0.095 -0.095 1.405 0.405 0.715 -0.405 -0.5699 -0.5699 1.405 2.025 1.405 0.8799 0.8799 -1.405 0.095 0.215 5 6 4 5 7 1 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 55.6 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000D14A080020200000002000000000000000000000000000000000000000110000000000040000500000100004000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-methylbutane-1,2,4-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-methylbutane-1,2,4-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>S</I>)-3-methylbutane-1,2,4-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-methylbutane-1,2,4-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-methylbutane-1,2,4-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3S)-3-methylbutane-1,2,4-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O3/c1-4(2-6)5(8)3-7/h4-8H,2-3H2,1H3/t4-,5+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RXEJCNRKXVSXDJ-CRCLSJGQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.078644241 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H12O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.15 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CO)C(CO)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CO)[C@@H](CO)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 60.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 120.078644241 8 2 2 0 0 0 0 0 1 -1