HCID3603393

2-sulfanyl-3H,4H-thieno(2,3-d)pyrimidin-4-one

2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C6H4N2OS2184.2 g/molCAS 117516-97-9

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IDENTITY

结构与身份

标准SMILES: O=c1[nH]c(=S)[nH]c2sccc12
InChIKey: SJFBCDCLMGDIRN-UHFFFAOYSA-N
分子式: C6H4N2OS2
平均分子量: 184.2 g/mol
单同位素质量: 183.9765051

COMPUTED

结构计算性质

已同步

XLogP: 1.1
极性表面积: 101 Å²
氢键供体: 2
氢键受体: 3
可旋转键: 0
重原子: 11
形式电荷: 0
复杂度: 219

GHS

GHS分类

来源：PubChem

GHS Classification

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

HAZARDS

危害信息

来源：PubChem

Hazard Classes and Categories

Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Eye Dam. 1 (100%)；Acute Tox. 4 (100%)

ALIASES

名称与别名

共 45 条

2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one2-sulfanyl-3H,4H-thieno(2,3-d)pyrimidin-4-oneRefChem:483548855-756-1117516-97-92-thioxo-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one2-Thioxo-2,3-2-mercaptothieno[2,3-d]pyrimidin-4(3H)-one2-sulfanylthieno[2,3-d]pyrimidin-4-ol2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-onedihydrothieno[2,3-d]pyrimidin-4(1H)-oneMFCD124061282-Thioxo-2,3-dihydro-1H-thieno[2,3-d]pyrimidin-4-oneMFCD03011932A1IR5MLS0007609352-sulfanylidene-1H,3H-thieno[2,3-d]pyrimidin-4-oneF9995-0135SCHEMBL3233768CHEMBL1462635

REACTIONS

参与反应

9 条

uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07091347B2

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uspto-grants-2006_08 · 10.6084/m9.figshare.5104873.v1 · US07091347B2

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uspto-grants-2010_06 · 10.6084/m9.figshare.5104873.v1 · US07745449B2

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uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07449472B2

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uspto-grants-2008_11 · 10.6084/m9.figshare.5104873.v1 · US07449472B2

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uspto-grants-2012_08 · 10.6084/m9.figshare.5104873.v1 · US08247409B2

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Validation data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D

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uspto-grants-2008_10 · 10.6084/m9.figshare.5104873.v1 · US07439247B2

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