结构:CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
HCID39681

Isoprothiolane

dipropan-2-yl 2-(1,3-dithiolan-2-ylidene)propanedioate

C12H18O4S2290.4 g/molCAS 50512-35-1

IDENTITY

结构与身份

标准 SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1
InChIKey
UFHLMYOGRXOCSL-UHFFFAOYSA-N
分子式
C12H18O4S2
平均分子量
290.4 g/mol
单同位素质量
290.0646514

COMPUTED

结构计算性质

已同步
XLogP
3.3
极性表面积
103 Ų
氢键供体
0
氢键受体
6
可旋转键
6
重原子
18
形式电荷
0
复杂度
329

PROPERTIES

实验与物化性质

来源:PubChem
LogP

2.88

Solubility

0.054 mg/mL at 25 °C

Melting Point

50 - 54.5 °C

Physical Description

Solid

Kovats Retention Index

2198;2167;2175;2177;2154.3;2167;2194;2164.2

3254

GHS

GHS 分类

来源:PubChem
GHS Classification

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral];H411 (33.7%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 83 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

HAZARDS

危害信息

来源:PubChem
Regulatory Information

2002/2076

Hazard Classes and Categories

Acute Tox. 4 (100%);Aquatic Chronic 2 (33.7%)

Acute toxicity (Oral) - Category 4;Acute toxicity (Inhalation: Dusts and mists) - Category 4;Serious eye damage/eye irritation - Category 2B;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2

Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2

REGULATORY

法规信息

来源:PubChem
Regulatory Information

2002/2076

PHARMACOLOGY

药理信息

来源:PubChem
Cellular Locations

Membrane

ALIASES

名称与别名

65
ISOPROTHIOLANE50512-35-1Fuji-oneNKK 100bis(1-methylethyl) 1,3-dithiolan-2-ylidenepropanedioatePropanedioic acid, 1,3-dithiolan-2-ylidene-, bis(1-methylethyl) esterDi-isopropyl 1,3-dithiolane-2-ylidenemalonatediisopropyl 1,3-dithiolan-2-ylidenemalonateDTXSID8058110NNF 10988HCS898G6di(propan-2-yl) 1,3-dithiolan-2-ylidenemalonateCHEBI:60471,3-Dithiolan-2-ylidenepropanedioic acid, bis(1-methylethyl) ester1,3-bis(propan-2-yl) 2-(1,3-dithiolan-2-ylidene)propanedioateRefChem:792266DTXCID7031878FudiolanDiisopropyl 2-(1,3-dithiolan-2-ylidene)malonateFujione

REACTIONS

参与反应

4
HRID2140507

Training data from https://doi.org/10.1039/C8SC04228D (4/10)

作为反应物
HRID 2140507 方程式

Training data from https://doi.org/10.1039/C8SC04228D (4/10) · 10.1039/C8SC04228D

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