4,5-dihydro-1,3-thiazole-2-thiol

• ChemBase编号: 123288
• 分子式: C3H5NS2
• 平均质量: 119.2085
• 单一同位素质量: 118.98634117
• SMILES: C1(=NCCS1)S
• Canonical SMILES: SC1=NCCS1
• InChI: InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)
• InChIKey: WGJCBBASTRWVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dihydro-1,3-thiazole-2-thiol
• IUPAC传统名: 2-mercaptothiazoline
• 别名: 2-巯基噻唑啉; 4,5-dihydrothiazole-2-thiol; 2-Thiazolinethiol; 2-Mercaptothiazoline

登记号

• CAS号: 96-53-7
• EC号: 202-512-1
• MDL号: MFCD00126013
• Beilstein号: 106332
• PubChem SID: 162217641
• PubChem CID: 2723699

理论计算性质

• 质子供体: 1
• LogD (pH = 5.5): 1.3856876
• LogD (pH = 7.4): 0.6605873
• Log P: 1.3505415
• 摩尔折射率: 32.1648 cm^3
• 极化性: 12.432495 Å^3
• 极化表面积: 12.36 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• Acid pKa: 6.4008007
• 质子受体: 1

分子性质

理化性质

• 熔点: 103-107°C

安全信息

• RTECS编号: XJ6122000
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN2811
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 22
• 安全公开号: 36
• TSCA收录: 是
• GHS危险品标识: GHS06
• GHS危险声明: H301
• GHS警示性声明: P280F-P309-P310

产品相关信息

• 纯度: 98+%

参考文献

• Used in the chain-lengthening of alkyl halides by trans-iodopropenylenation: Org. Synth. Coll., 6, 704 (1988):
  
• Reaction with ɑ-bromo esters gives the S-alkoxycarbonylmethyl derivatives, which can be C-alkylated by alkyl halides, using NaH as base. Sulfur-free products can be obtained by reduction (Zn/AcOH) to give the substituted acetic acid, or by reaction with iodidomethane to give the corresponding ɑ-iodo ester: Tetrahedron Lett., 2677 (1977).