3-(thian-3-yl)pentanedioic acid

• ChemBase编号: 178517
• 分子式: C10H16O4S
• 平均质量: 232.29664
• 单一同位素质量: 232.07692999
• SMILES: C1CC(CSC1)C(CC(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(C1CCCSC1)CC(=O)O
• InChI: InChI=1S/C10H16O4S/c11-9(12)4-8(5-10(13)14)7-2-1-3-15-6-7/h7-8H,1-6H2,(H,11,12)(H,13,14)
• InChIKey: YVDMFSZJTMUQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thian-3-yl)pentanedioic acid
• IUPAC传统名: 3-(thian-3-yl)pentanedioic acid
• 别名: 3-(Tetrahydro-2H-thiopyran-3-yl)pentanedioic Acid; TME; 3-Thian-3-ylglutaric Acid

登记号

• CAS号: 119725-84-7
• PubChem SID: 164234427
• PubChem CID: 71752513

理论计算性质

• Acid pKa: 4.0766754
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.99757296
• LogD (pH = 7.4): -4.4922123
• Log P: 1.2116041
• 摩尔折射率: 57.2861 cm^3
• 极化性: 22.595404 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - T344190

A metabolite of Cycloxydim, a systematic cyclohexadione herbicide.

参考文献

• Roeyneberg, T. et al.: Weed Res., 34, 1 (1994)
• Huber, R. et al.: Brigton Crop Protect. Conf. Pests Dis., 1, 335 (1994)