Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate 分子结构式
HCID319957

Methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoate

C7H9NO2S2203.3 g/molCAS 3490-92-4

IDENTITY

结构与身份

标准SMILES
COC(=O)C(C#N)=C(SC)SC
InChIKey
SJDBEROAEMAOJW-UHFFFAOYSA-N
分子式
C7H9NO2S2
平均分子量
203.3 g/mol
单同位素质量
203.00747088

COMPUTED

结构计算性质

已同步
XLogP
1.5
极性表面积
101 Ų
氢键供体
0
氢键受体
5
可旋转键
4
重原子
12
形式电荷
0
复杂度
245

GHS

GHS分类

来源:PubChem
GHS Classification

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral];H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (33.3%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (66.7%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (33.3%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (66.7%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 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
Hazard Classes and Categories

Acute Tox. 4 (66.7%);Acute Tox. 4 (66.7%);Skin Irrit. 2 (66.7%);Eye Irrit. 2A (66.7%);Acute Tox. 4 (66.7%);STOT SE 3 (66.7%)

ALIASES

名称与别名

共 46 条
methyl 2-cyano-3,3-bis(methylsulfanyl)prop-2-enoateRefChem:814339640-355-43490-92-4Methyl 2-cyano-3,3-di(methylthio)acrylatemethyl 2-cyano-3,3-bis(methylthio)acrylateMFCD00067841Methyl 3,3-bis(methylthio)-2-cyanoacrylate2-cyano-3,3-bis-methylsulfanyl-acrylic acid methyl esterMETHYL2-CYANO-3,3-DI(METHYLTHIO)ACRYLATEmethyl 2-cyano-3,3-bis(methylthio)-2-propenoate2-Cyano-3,3-bis-methylsulfanyl-acrylic acidmethyl estermethyl 2-cyano-3,3-dimethylthioprop-2-enoateNSC2661052-Propenoic acid, 2-cyano-3,3-bis(methylthio)-, methyl esterSCHEMBL212550DTXSID10313052SJDBEROAEMAOJW-UHFFFAOYSA-NHMS1741F19DAA49092

REACTIONS

参与反应

18
HRID 27392 反应方程式

uspto-grants-1980_09 · 10.6084/m9.figshare.5104873.v1 · US04221737

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HRID 32340 反应方程式

uspto-grants-2008_09 · 10.6084/m9.figshare.5104873.v1 · US07427625B2

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HRID 108587 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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HRID 159309 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 165278 反应方程式

Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D

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HRID 624816 反应方程式

uspto-grants-2016_04 · 10.6084/m9.figshare.5104873.v1 · US09303033B2

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HRID 1149668 反应方程式

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

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HRID 1264638 反应方程式

uspto-grants-2003_04 · 10.6084/m9.figshare.5104873.v1 · US06544981B2

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