2795484 1 2 3 4 5 6 7 8 9 10 11 12 13 35 16 8 6 6 6 6 6 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 8 7 4 8 5 13 5 6 9 10 7 11 8 12 1 1 1 1 1 1 2 1 1 1 1 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 5.6454 4.5576 2.5896 3.7486 2.7976 4.0576 5.0576 5.3667 2.1779 2.7113 3.6932 5.9563 2 -1.6194 0.7284 1.4278 0.1407 0.4497 -0.8104 -0.8104 0.1407 0.428 -0.1643 -1.312 0.3322 1.6194 8 8 8 8 8 2 2 4 6 7 4 8 6 7 8 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.396 Cactvs xemistry.com 2012.02.08 78.8 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.396 Cactvs xemistry.com 2012.02.08 2 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.396 Cactvs xemistry.com 2012.02.08 0000037180602000401000000000000000000000000120000000000000000000000000018000001A0440080001A800A4D002B001800002088400204200000300802008144088180008A8083622A0111080500024C001289A068000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.1.0 LexiChem openeye.com 2012.02.08 (4-bromo-2-thienyl)methanol IUPAC Name CAS-like Style 1 2.1.0 LexiChem openeye.com 2012.02.08 (4-bromo-2-thiophenyl)methanol IUPAC Name Preferred 1 2.1.0 LexiChem openeye.com 2012.02.08 (4-bromothiophen-2-yl)methanol IUPAC Name Systematic 1 2.1.0 LexiChem openeye.com 2012.02.08 (4-bromanylthiophen-2-yl)methanol IUPAC Name Traditional 1 2.1.0 LexiChem openeye.com 2012.02.08 (4-bromo-2-thienyl)methanol InChI Standard 1 1.0.4 InChI nist.gov 2012.02.08 InChI=1S/C5H5BrOS/c6-4-1-5(2-7)8-3-4/h1,3,7H,2H2 InChIKey Standard 1 1.0.4 InChI nist.gov 2012.02.08 PXZNJHHUYJRFPZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.02.08 1.4 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 191.924448 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 C5H5BrOS Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 193.0616 SMILES Canonical 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(SC=C1Br)CO SMILES Isomeric 1 1.7.6 OEChem openeye.com 2012.02.08 C1=C(SC=C1Br)CO Topological Polar Surface Area 7 E_TPSA 3.396 Cactvs xemistry.com 2012.02.08 48.5 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 191.924448 8 0 0 0 0 0 0 0 1 1