4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride

• ChemBase编号: 56810
• 分子式: C11H13ClOS
• 平均质量: 228.73832
• 单一同位素质量: 228.03756372
• SMILES: c1(sc2c(c1)CCCCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CCCCCC2
• InChI: InChI=1S/C11H13ClOS/c12-11(13)10-7-8-5-3-1-2-4-6-9(8)14-10/h7H,1-6H2
• InChIKey: ROHVXDURUHBXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride
• IUPAC传统名: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride
• 别名: 4,5,6,7,8,9-Hexahydrocycloocta[b]thiophene-2-carbonyl chloride

登记号

• MDL号: MFCD12197887
• PubChem SID: 162061573
• PubChem CID: 46779639

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.550871
• LogD (pH = 7.4): 4.550871
• Log P: 4.550871
• 摩尔折射率: 60.6849 cm^3
• 极化性: 22.932379 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false