(1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite

• ChemBase编号: 199658
• 分子式: C15H28NO3PS2
• 平均质量: 365.491481
• 单一同位素质量: 365.12482239
• SMILES: P(=S)([S-])(OC(C)C)OC(C)C.[NH3+][C@H]([C@H](c1ccccc1)O)C
• Canonical SMILES: C[C@@H]([C@H](c1ccccc1)O)[NH3+].CC(OP(=S)(OC(C)C)[S-])C
• InChI: InChI=1S/C9H13NO.C6H15O2PS2/c1-7(10)9(11)8-5-3-2-4-6-8;1-5(2)7-9(10,11)8-6(3)4/h2-7,9,11H,10H2,1H3;5-6H,1-4H3,(H,10,11)/t7-,9+;/m0./s1
• InChIKey: BHVJXYMACIEOIQ-DKXTVVGFSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; bis(propan-2-yl) sulfanidyl(sulfanylidene)phosphonite
• IUPAC传统名: (1S,2S)-1-hydroxy-1-phenylpropan-2-aminium; diisopropyl sulfanidyl(sulfanylidene)phosphonite

登记号

• PubChem SID: 164255568
• PubChem CID: 16399447

理论计算性质

• Acid pKa: 1.3489904
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.3760911
• LogD (pH = 7.4): 1.3750653
• Log P: 2.918034
• 摩尔折射率: 56.8114 cm^3
• 极化性: 23.253647 Å^3
• 极化表面积: 18.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: O,O-diisopropyl phosphorodithioate
• 简要说明: Complex
• 分类: Rare Derivatives of Natural Compounds