キサンタンヒドリド
キサンタンヒドリド · 5-アミノ-3H-1,2,4-ジチアゾール-3-チオン · 3-アミノ-1,2,4-ジチアゾール-5-チオン · 5-イミノ-1,2,4-ジチアゾリジン-3-チオン · 5-amino-3H-1,2,4-dithiazole-3-thione · isoperthiocyanicacid · 3-Amino-1,2,4-dithiazole-5-thione · 3-Imino-3H-1,2,4-dithiazole-5-thiol
識別子と物理属性
| CAS No. | 6846-35-1 |
|---|---|
| 分子式 | C2H2N2S3 |
| 平均分子量 | 150.3 g/mol |
| 単同位体質量 | 149.93801106 g/mol |
| SMILES | Nc1nc(=S)ss1 |
| InChIKey | YWZHEXZIISFIDA-UHFFFAOYSA-N |
| PubChem CID | 2735329 |
| ChEMBL | CHEMBL1870250 |
| EC No. | 229-933-3 |
| DTXSID | DTXSID90218576 |
| 現地名 | キサンタンヒドリド |
化学・物理的性質
| XLogP | 0.6 |
|---|---|
| 極性表面積 | 121 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 3 |
| 回転可能結合数 | 0 |
| 重原子数 | 7 |
| 形式電荷 | 0 |
| 複雑度 | 129 |
| SpringerMaterials Properties | Crystal structure |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 融点 | 201-203°C |
| 沸点 | 2.00 °C |
| 密度 | 2.00 |
| 屈折率 | 1.5300 (estimate) |
| 引火点 | 124 °C |
| 貯蔵条件 | 2-8°C(protect from light) |
| 外観・状態 | 個体 |
| pKa（酸解離定数） | -1.03±0.20(Predicted) |
| 色 | Light yellow to Brown |
| InChI | InChI=1S/C2H2N2S3/c3-1-4-2(5)7-6-1/h(H2,3,4,5) |
| InChIKey | YWZHEXZIISFIDA-UHFFFAOYSA-N |
| SMILES | S1C(N)=NC(=S)S1 |
| CAS データベース | 6846-35-1(CAS DataBase Reference) |
化学的特性
Xanthane Hydride is a dense, colorless gas that has an unpleasant smell. It can dissolve in water and is heavier than air. When exposed to low temperatures, Xanthane Hydride turns into a colorless liquid or solid, with a boiling point of -60.3°C and a melting point of -85.4°C. This unstable compound easily decomposes and does not have a smell. It has reducing properties and can react with various metals to form metal sulfides. Additionally, it can react with inorganic acids and bases to produce salts.
安全性と法規制
| GHS 分類 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| RTECS 番号 | JO6500000 |
| 税関コード | 2934999090 |
| 危険文句（R） | 36/37/38 |
| 危険表示 | Xi |
| hazard_note | Irritant |
| 安全措置（S） | 26-36/37/39 |
用途
説明
Xanthane hydride, also known as 3-amino-1,2,4-dithiazole-5-thione, is a crucial ingredient for oligonucleotide synthesis. It has a molecular formula of C2H2N2S3 and appears as yellow crystals. xanthane hydride is widely utilized in organic synthesis and plays a significant role as a sulfur reagent in the solid-phase synthesis of thioantisense oligonucleotides.
使用
3-Imino-3H-1,2,4-dithiazole-5-thiol is used in preparation of amino dithiazole thione.