| Canonical Smiles | C1=CC(=C(C=C1S)F)N |
|---|---|
| IUPAC Name | 4-amino-3-fluorobenzenethiol |
| InChIKey | MAOWDGRYXPTHRM-UHFFFAOYSA-N |
| INCHI | 1S/C6H6FNS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H,8H2 |
| Isomeric SMILES | C1=CC(=C(C=C1S)F)N |
| Molecular Weight | 143.18 |
| Reaxy-Rn | 2716273 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2716273&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Thiophenols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Thiophenols |
| Alternative Parents | Aniline and substituted anilines Fluorobenzenes Aryl fluorides Thiols Primary amines Organofluorides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Aniline or substituted anilines - Thiophenol - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Arylthiol - Organofluoride - Organohalogen compound - Organosulfur compound - Primary amine - Amine - Hydrocarbon derivative - Organic nitrogen compound - Organonitrogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom. |
| External Descriptors | Not available |
| Molecular Weight | 143.180 g/mol |
|---|---|
| XLogP3 | 1.600 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 0 |
| Exact Mass | 143.02 Da |
| Monoisotopic Mass | 143.02 Da |
| Topological Polar Surface Area | 27.000 Ų |
| Heavy Atom Count | 9 |
| Formal Charge | 0 |
| Complexity | 99.100 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
| 1. Qianqian Zhang, Qi Guan, Shengping Han, Xianzai Yan, Jiaxin Hong, Luying Duan, Guoqiang Wu, Yanping Hong, Lili Yu, Chunrong Wang. (2024) Highly sensitive SERS detection of tryptophan based on diazo coupling reaction using two derivatization reagents. MICROCHEMICAL JOURNAL, [PMID:] [10.1016/j.microc.2024.112241] |
