4-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]-1λ4-thian-1-one

• ChemBase编号: 533042
• 分子式: C14H21NOS2
• 平均质量: 283.45264
• 单一同位素质量: 283.1064563
• SMILES: c1(c2c(sc1)CCCC2)CNC1CCS(=O)CC1
• Canonical SMILES: O=S1CCC(CC1)NCc1csc2c1CCCC2
• InChI: InChI=1S/C14H21NOS2/c16-18-7-5-12(6-8-18)15-9-11-10-17-14-4-2-1-3-13(11)14/h10,12,15H,1-9H2
• InChIKey: ZINZTNLOVIPPJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]-1λ^4-thian-1-one
• IUPAC传统名: 4-[(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)amino]-1λ^4-thian-1-one
• 别名: (1-oxidotetrahydro-2H-thiopyran-4-yl)(4,5,6,7-tetrahydro-1-benzothien-3-ylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.5002744
• LogD (pH = 7.4): -0.23132919
• Log P: 1.6298797
• 摩尔折射率: 79.9649 cm^3
• 极化性: 30.90947 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.8
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 3