(5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one

• ChemBase编号: 6233
• 分子式: C10H12O2S
• 平均质量: 196.26608
• 单一同位素质量: 196.05580062
• SMILES: O=C1S[C@@](C)(C(=C1C)O)/C=C/C=C
• Canonical SMILES: C=C/C=C/[C@@]1(C)SC(=O)C(=C1O)C
• InChI: InChI=1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
• InChIKey: TXGVAQMIEXZDPM-BRAIEQGRSA-N

名称和登记号

名称

• IUPAC标准名: (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethyl-2,5-dihydrothiophen-2-one
• IUPAC传统名: (5R)-5-[(1E)-buta-1,3-dien-1-yl]-4-hydroxy-3,5-dimethylthiophen-2-one
• 别名: (5R)-5-[(1E)-BUTA-1,3-DIENYL]-4-HYDROXY-3,5-DIMETHYLTHIOPHEN-2(5H)-ONE

登记号

• PubChem SID: 160969658; 99445099
• PubChem CID: 5494447

理论计算性质

JChem

• Acid pKa: 6.762742
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.28034
• LogD (pH = 7.4): 1.5766276
• Log P: 2.3034241
• 摩尔折射率: 57.7298 cm^3
• 极化性: 21.493107 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.93
• LOG S: -2.53
• 溶解度: 5.82e-01 g/l

详细说明

DrugBank - DB08628

Drug information: experimental