3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol

• ChemBase编号: 107414
• 分子式: C10H22O2S
• 平均质量: 206.34548
• 单一同位素质量: 206.13405094
• SMILES: CCC(CCO)SC(CC)CCO
• Canonical SMILES: OCCC(SC(CCO)CC)CC
• InChI: InChI=1S/C10H22O2S/c1-3-9(5-7-11)13-10(4-2)6-8-12/h9-12H,3-8H2,1-2H3
• InChIKey: JGVNSMWRWNDMPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol
• IUPAC传统名: 3-[(1-hydroxypentan-3-yl)sulfanyl]pentan-1-ol
• 别名: β-HYDROXYETHYL-n-PROPYL SULFIDE

登记号

• PubChem SID: 162106034
• PubChem CID: 44135593

理论计算性质

• Acid pKa: 15.637097
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.4263779
• LogD (pH = 7.4): 1.4263779
• Log P: 1.4263779
• 摩尔折射率: 59.2895 cm^3
• 极化性: 23.44881 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05203612

MP Biomedicals Rare Chemical collection