HCID69736804

(2-Hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-1-ylmethylsulfanyl)acetic acid methyl ester

methyl 2-[(2-hydroxy-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)methylsulfanyl]acetate

C14H16O4S280.34 g/mol

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IDENTITY

结构与身份

标准SMILES: COC(=O)CSCc1c(O)ccc2c1CCCC2=O
InChIKey: IUVFODKLYJPTSL-UHFFFAOYSA-N
分子式: C14H16O4S
平均分子量: 280.34 g/mol
单同位素质量: 280.07693016

COMPUTED

结构计算性质

已同步

XLogP: 2
极性表面积: 88.9 Å²
氢键供体: 1
氢键受体: 5
可旋转键: 5
重原子: 19
形式电荷: 0
复杂度: 344

ALIASES

名称与别名

共 4 条

SCHEMBL6306165IUVFODKLYJPTSL-UHFFFAOYSA-N(2-Hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-1-ylmethylsulfanyl)acetic acid methyl ester(2-Hydroxy-5-oxo-5,6,7,8-tetrahydro-naphthalen-1-ylmethylsulfanyl)-acetic acid methyl ester

REACTIONS

参与反应

2 条

uspto-grants-2005_09 · 10.6084/m9.figshare.5104873.v1 · US06943183B2

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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D

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