4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride

• ChemBase编号: 143980
• 分子式: C12H18ClNS
• 平均质量: 243.79602
• 单一同位素质量: 243.08484826
• SMILES: Cc1ccccc1SC1CCNCC1.Cl
• Canonical SMILES: Cc1ccccc1SC1CCNCC1.Cl
• InChI: InChI=1S/C12H17NS.ClH/c1-10-4-2-3-5-12(10)14-11-6-8-13-9-7-11;/h2-5,11,13H,6-9H2,1H3;1H
• InChIKey: TWUXYIMKXVBBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride
• IUPAC传统名: 4-[(2-methylphenyl)sulfanyl]piperidine hydrochloride
• 别名: 4-[(2-Methylphenyl)thio]piperidine hydrochloride

登记号

• MDL号: MFCD13193779
• PubChem SID: 162238197
• PubChem CID: 47000645

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.6667155
• LogD (pH = 7.4): 0.05287887
• Log P: 2.5510867
• 摩尔折射率: 64.1129 cm^3
• 极化性: 25.18312 Å^3
• 极化表面积: 12.03 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): C12H18ClNS

详细说明

Sigma Aldrich - CBR00773

Other Notes
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