Furfuryl mercaptan
PubChem CID: 7363
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| Compound Synonyms | Furfuryl mercaptan, 98-02-2, 2-FURANMETHANETHIOL, 2-Furylmethanethiol, furan-2-yl-methanethiol, Furfuryl thiol, furan-2-ylmethanethiol, 2-Furylmethyl mercaptan, 2-Furfurylthiol, 2-Furfurylmercaptan, 2-(Mercaptomethyl)furan, Furfurylmercaptan, (2-Furanyl)methylmercaptan, 175236-33-6, USAF B-58, FEMA No. 2493, Furfuryl mercaptan (natural), alpha-Furfuryl mercaptan, 2-furanmethanthiol, EINECS 202-628-2, NSC 41142, 2-mercaptomethylfuran, BRN 0383594, 29W096TCPG, DTXSID7052654, AI3-36709, NSC-41142, DTXCID4031227, FURFURYL MERCAPTAN [FCC], FURFURYL MERCAPTAN [FHFI], NSC 41142-d2, 5-17-03-00351 (Beilstein Handbook Reference), MFCD00003254, UNII-29W096TCPG, furylmethanethiol, fufuryl mercaptan, furfuryl-mercaptan, 2-furanylmethanethiol, 2-Furfuryl mercaptan, 2-furylmethylmercaptan, furanylmethyl mercaptan, uran-2-ylmethanethiol, starbld0016618, (furan-2-yl)methanethiol, .alpha.-Furfuryl mercaptan, WLN: T5OJ B1SH, 2-Furanmethanethiol, 98%, SCHEMBL125084, CHEMBL3560314, FEMA 2493, CHEBI:166536, Furfuryl mercaptan, >=97%, FG, NSC41142, Tox21_303886, STK802294, AKOS000119240, 2-Furanmethanethiol, analytical standard, CAS-98-02-2, Furfuryl mercaptan, natural, 98%, FG, NCGC00357144-01, LS-13041, DB-003671, F0077, NS00012489, EN300-19031, E78916, A845789, Q5509474, F0001-2311, 19980-20-2, 202-628-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 14.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | SCcccco5 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Heteroaromatic compounds |
| Description | 2-Furanmethanethiol is a flavouring ingredient used in coffee aroma. Formed by thermal treatment of cysteine ribose mixtures. It is found in cooked meats, popcorn, wheat bread, roasted coffee and roasted sesame seed oil. |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 56.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | furan-2-ylmethanethiol |
| Class | Heteroaromatic compounds |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.3 |
| Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H6OS |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | ZFFTZDQKIXPDAF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (2-Furanyl)methylmercaptan, &alpha, -furfuryl mercaptan, 2-(Mercaptomethyl)furan, 2-furanmethanthiol, 2-Furfuryl mercaptan, 2-Furfurylmercaptan, 2-Furfurylthiol, 2-Furylmethanethiol, 2-Furylmethyl mercaptan, 2-Furylmethylsulfide, 2-Furylmethylsulphide, 2-mercaptomethylfuran, Alpha-furfuryl mercaptan, FEMA 2493, Furan-2-ylmethanethiol, Furfuryl mercaptan, Furfuryl thiol, 2-Furanmethanthiol, 2-Mercaptomethylfuran, alpha-Furfuryl mercaptan, furfurylmercaptan |
| Esol Class | Very soluble |
| Functional Groups | CS, coc |
| Compound Name | Furfuryl mercaptan |
| Kingdom | Organic compounds |
| Exact Mass | 114.014 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.014 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.17 |
| 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/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2 |
| Smiles | C1=COC(=C1)CS |
| 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
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