2-Pentylthiophene
PubChem CID: 20995
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| Compound Synonyms | 2-PENTYLTHIOPHENE, 4861-58-9, 2-n-Pentylthiophene, Thiophene, 2-pentyl-, 2-n-Amylthiophene, 2-pentyl-thiophene, 1-Methylbutylthiophene, UNII-L79LOS1ZKM, L79LOS1ZKM, EINECS 225-465-9, MFCD00041017, DTXSID8063628, FEMA NO. 4387, 2-PENTYLTHIOPHENE [FHFI], 2-Amylthiophene, C9H14S, sec-Pentylthiophene, 1-Methyl butyl thiophene, SCHEMBL176020, DTXCID4040632, CHEBI:89509, AKOS006230222, DS-4807, SB66868, SY034123, DB-030431, CS-0128837, NS00022222, P1835, EN300-88036, F15453, Q27161703, 225-465-9 |
|---|---|
| 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 | CCCCCccccs5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Cysteine-derived Maillard product. Constituent of cooked pork, beef or lamb, yeast extract and ripe bell peppers. 2-Pentylthiophene is found in mushrooms, herbs and spices, and animal foods. |
| Scaffold Graph Node Level | C1CCSC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 80.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-pentylthiophene |
| Prediction Hob | 1.0 |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 4.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H14S |
| Scaffold Graph Node Bond Level | c1ccsc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NOYVOSGVFSEKPR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.403 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.995 |
| Synonyms | 1-Methylbutylthiophene, 2-n-Amylthiophene, 2-n-Pentylthiophene, 2-Pentyl-thiophene, Thiophene, 2-pentyl-, 2-N-Amylthiophene, 2-N-Pentylthiophene, 2-pentyl-thiophene |
| Esol Class | Soluble |
| Functional Groups | csc |
| Compound Name | 2-Pentylthiophene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 154.082 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 154.27 |
| 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 | -3.6178235999999995 |
| Inchi | InChI=1S/C9H14S/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3 |
| Smiles | CCCCCC1=CC=CS1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capparis Spinosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1113205 - 4. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all