3-(phenylsulfanyl)oxetane

• ChemBase编号: 136363
• 分子式: C9H10OS
• 平均质量: 166.2401
• 单一同位素质量: 166.04523594
• SMILES: c1ccc(cc1)SC1COC1
• Canonical SMILES: O1CC(C1)Sc1ccccc1
• InChI: InChI=1S/C9H10OS/c1-2-4-8(5-3-1)11-9-6-10-7-9/h1-5,9H,6-7H2
• InChIKey: JSFDYQHJQCJHHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(phenylsulfanyl)oxetane
• IUPAC传统名: 3-(phenylsulfanyl)oxetane
• 别名: 3-(Phenylsulfanyl)oxetane

登记号

• MDL号: MFCD14586411
• PubChem SID: 162230633
• PubChem CID: 55280742

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.042869
• LogD (pH = 7.4): 2.042869
• Log P: 2.042869
• 摩尔折射率: 47.7922 cm^3
• 极化性: 18.864395 Å^3
• 极化表面积: 9.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H10OS

详细说明

Sigma Aldrich - L500070

Other Notes
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