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5-(3-Buten-1-ynyl)-2,2'-bithiophene

PubChem CID: 70813

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Compound Synonyms 5-(3-Buten-1-ynyl)-2,2'-bithiophene, 1134-61-8, 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene, 5-(3-Buten-1-ynyl)-2,2'-bithienyl, CHEBI:2015, 2,2'-Bithiophene, 5-(3-buten-1-yn-1-yl)-, 2,2'-Bithiophene, 5-(3-buten-1-ynyl)-, 5-but-3-en-1-yn-1-yl-2,2'-bithiophene, 5-(but-3-en-1-ynyl)-2,2'-bithiophene, 5-(but-3-en-1-yn-1-yl)-2,2'-bithiophene, MEGxp0_001541, SCHEMBL4785589, CHEMBL2252901, DTXSID70150400, LMFA12000351, 5-(3-buten-1-ynyl)-2,2/'-bithiophene, 5-(But-3-ene-1-ynyl)-2,2'-bithienyl, 5-But-3-en-1-ynyl-[2,2']bithiophenyl, NS00094765, C08397, Q27105545, InChI=1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 56.5
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CCCC2)C1
Deep Smiles C=CC#Cccccs5)ccccs5
Heavy Atom Count 14.0
Classyfire Class Bi- and oligothiophenes
Scaffold Graph Node Level C1CSC(C2CCCS2)C1
Isotope Atom Count 0.0
Molecular Complexity 271.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2-but-3-en-1-ynyl-5-thiophen-2-ylthiophene
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 4.2
Gsk 4 400 Rule False
Molecular Formula C12H8S2
Scaffold Graph Node Bond Level c1csc(-c2cccs2)c1
Prediction Swissadme 0.0
Inchi Key GWAIEOFEEWQORO-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.0
Logs -6.115
Rotatable Bond Count 2.0
Logd 3.512
Synonyms 5-(3-buten-1-ynyl)-2,2'-bithienyl, 5-(but-3-en-1-ynyl-2,2'-bithienyl
Esol Class Moderately soluble
Functional Groups cC#CC=C, csc
Compound Name 5-(3-Buten-1-ynyl)-2,2'-bithiophene
Prediction Hob Swissadme 0.0
Exact Mass 216.007
Formal Charge 0.0
Monoisotopic Mass 216.007
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 216.3
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -4.888317428571429
Inchi InChI=1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
Smiles C=CC#CC1=CC=C(S1)C2=CC=CS2
Nring 2.0
Defined Bond Stereocenter Count 0.0
Egan Rule True