Thiophene
PubChem CID: 8030
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| Compound Synonyms | THIOPHENE, 110-02-1, Thiofuran, Thiole, Thiophen, Thiacyclopentadiene, Thiotetrole, Thiofurfuran, Divinylene sulfide, Thiaphene, Thiofuram, Furan, thio-, Huile HSO, Thiofen, Huile H50, CP 34, USAF EK-1860, CCRIS 2935, HSDB 130, NSC 405073, 25233-34-5, UNII-SMB37IQ40B, EINECS 203-729-4, SMB37IQ40B, BRN 0103222, DTXSID8026145, CHEBI:30856, AI3-15417, MFCD00005413, NSC-405073, Hopkin's lactic acid reagent, DTXCID006145, EC 203-729-4, 51325-05-4, Thiofen [Czech], Thiophenes, UN2414, monothiophene, C4H4S, thio-furan, thiophene-, 2-Thiophene, Divinylene sulphide, Thiophene, Reagent, MFCD26958734, Thiophene [UN2414] [Flammable liquid], Thiophene, >=99%, THIOPHENE [MI], HUILE HS0, THIOPHENE [HSDB], WLN: T5SJ, THIOPHENE [WHO-DD], Thiophene, analytical standard, CHEMBL278958, CP34, Tox21_200002, NSC405073, AKOS000120157, UN 2414, NCGC00091806-01, NCGC00091806-02, NCGC00257556-01, CAS-110-02-1, Thiophene [UN2414] [Flammable liquid], DB-038045, NS00009124, T0223, EN300-19105, A802127, A802128, InChI=1/C4H4S/c1-2-4-5-3-1/h1-4, Q305364, F0001-0214, 107760-19-0, 203-729-4 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 28.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | ccccs5 |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Maillard product At room temperature, thiophene is a colorless liquid with a mildly pleasant odor reminiscent of benzene, with which thiophene shares some similarities. The high reactivity of thiophene toward sulfonation is the basis for the separation of thiophene from benzene, which are difficult to separate by distillation due to their similar boiling points (4 °C difference at ambient pressure). Like benzene, thiophene forms an azeotrope with water., Not only is thiophene reactive toward electrophiles, it is also readily lithiated with butyl lithium to give 2-lithiothiophene, which is a precursor to a variety of derivatives, including dithienyl. |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 22.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P24557, P04150, P11473, P10275, P19838 |
| Iupac Name | thiophene |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.8 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H4S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YTPLMLYBLZKORZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -1.581 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.574 |
| Synonyms | 2-Thienylacetic acid, 2-Thiopheneacetic acid, Divinylene sulfide, Furan, thio-, Hopkin's lactic acid reagent, Polythiophene, Thiacyclopentadiene, Thiaphene, Thien-2-ylacetate, Thio-furan, Thiofen, Thiofuram, Thiofuran, Thiofurfuran, Thiole, Thiophen, Thiophene, homopolymer, Thiotetrole, Hopkin'S lactic acid reagent, thio-Furan, thiophene |
| Substituent Name | Heteroaromatic compound, Thiophene, Hydrocarbon derivative, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | Thiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0034 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0034 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.14 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2419865999999997 |
| Inchi | InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H |
| Smiles | C1=CSC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
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