11829417 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 5 5 6 6 7 7 7 8 8 8 4 18 5 19 6 20 5 6 7 8 9 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 1 6 5 7 2 1 5 2 4 8 9 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 3.769 6.001 2.5369 4.269 5.135 3.403 4.769 5.135 5.135 3.0044 3.8015 4.232 5.079 5.3059 5.755 5.135 4.515 3.149 6.538 2 0.549 -0.317 -0.317 -0.317 0.183 -0.817 -1.183 1.183 -0.437 -1.2919 -1.2919 -1.493 -1.72 -0.873 1.183 1.803 1.183 0.549 -0.007 -0.627 5 5 4 5 1 2 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 74.1 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0603000000000000000000000000000000000000000000000000000000000000000001A00000800000C54A080020200000002000000000000000000000000000000000000000110000000000040000500000100000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-methylbutane-1,2,3-triol IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-methylbutane-1,2,3-triol IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>,3<I>R</I>)-2-methylbutane-1,2,3-triol IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-methylbutane-1,2,3-triol IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-methylbutane-1,2,3-triol IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S,3R)-2-methylbutane-1,2,3-triol InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H12O3/c1-4(7)5(2,8)3-6/h4,6-8H,3H2,1-2H3/t4-,5+/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 JUKWFOVSARANHP-UHNVWZDZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 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(C(C)(CO)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]([C@](C)(CO)O)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