Furfuryl methyl sulfide
PubChem CID: 518937
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| Compound Synonyms | Furfuryl methyl sulfide, 1438-91-1, 2-((Methylthio)methyl)furan, 2-(methylsulfanylmethyl)furan, Methyl furfuryl sulfide, 2-Furfuryl methyl sulfide, Furan, 2-[(methylthio)methyl]-, 2-[(Methylsulfanyl)methyl]furan, FEMA No. 3160, Furan, 2-((methylthio)methyl)-, 2-(Methylthio)methylfuran, 2-(Methylthiomethyl)furan, 2-[(methylthio)methyl]furan, LMB8355W32, EINECS 215-874-0, 2-Furfuryl methyl sulphide, DTXSID7061693, FURFURYL METHYL SULFIDE [FHFI], 2-((Methylthio)methyl)-Furan, 2-[(Methylthio)methyl]-Furan, Furan, [(methylthio)methyl]-, UNII-LMB8355W32, Furfurylmethylsulfid, MFCD00009604, 2-methylthiomethyl furan, 2-Methylsulfanylmethyl-furan, Furan, 2-(methylthio)methyl-, SCHEMBL1357473, DTXCID1034688, FEMA 3160, 2-[(Methylsulfanyl)methyl]furan #, AKOS015852531, Furfuryl methyl sulfide, >=97%, FG, CS-W013461, AS-59028, F0245, NS00021659, D90650, EN300-1698611, Q18456604, InChI=1/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H, 215-874-0 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | CSCcccco5 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | Minor constituent of aroma of coffee, also present in smoked cured pork and pork liver. Flavour ingredient. 2-(Methylthiomethyl)furan is found in coffee and coffee products and animal foods. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 65.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(methylsulfanylmethyl)furan |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8OS |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | SKSFHXVDHVKIBN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-((methylthio)Methyl)-furan, 2-((Methylthio)methyl)furan, 2-(Methylthio)methylfuran, 2-(Methylthiomethyl)furan, 2-[(Methylsulfanyl)methyl]furan, 2-[(methylthio)Methyl]-furan, 2-[(methylthio)Methyl]furan, 2-furfuryl methyl sulfide, 2-Furfuryl methyl sulphide, FEMA 3160, Furan, 2-((methylthio)methyl)-, Furan, 2-[(methylthio)methyl]-, Furfuryl methyl sulfide, Methyl furfuryl sulfide, 2-((methylthio)Methyl)furan, 2-(methylthio)Methylfuran, 2-Furfuryl methyl sulfide, 2-[(Methylsulphanyl)methyl]furan, furan, 2-[(methylthio)methyl]- |
| Esol Class | Very soluble |
| Functional Groups | CSC, coc |
| Compound Name | Furfuryl methyl sulfide |
| Kingdom | Organic compounds |
| Exact Mass | 128.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.19 |
| 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 |
| Inchi | InChI=1S/C6H8OS/c1-8-5-6-3-2-4-7-6/h2-4H,5H2,1H3 |
| Smiles | CSCC1=CC=CO1 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Heteroaromatic compounds |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3517