4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride

• ChemBase编号: 56811
• 分子式: C15H21ClOS
• 平均质量: 284.84464
• 单一同位素质量: 284.10016397
• SMILES: c1(sc2c(c1)CCCCCCCCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CCCCCCCCCC2
• InChI: InChI=1S/C15H21ClOS/c16-15(17)14-11-12-9-7-5-3-1-2-4-6-8-10-13(12)18-14/h11H,1-10H2
• InChIKey: SLEILXCAGLPUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride
• IUPAC传统名: 4H,5H,6H,7H,8H,9H,10H,11H,12H,13H-cyclododeca[b]thiophene-2-carbonyl chloride
• 别名: 4,5,6,7,8,9,10,11,12,13-Decahydrocyclododeca-[b]thiophene-2-carbonyl chloride

登记号

• MDL号: MFCD12197888
• PubChem SID: 162061574
• PubChem CID: 46779640

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.3291454
• LogD (pH = 7.4): 6.3291454
• Log P: 6.3291454
• 摩尔折射率: 79.0889 cm^3
• 极化性: 30.273079 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false