3-メチル-2-チオキソチアゾリジン-4-オン

4-Thiazolidinone, 3-methyl-2-thioxo-

HCID 72900CAS 4807-55-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CN1C(=O)CSC1=S
InChIKey: JKLZCQWVERBDEZ-UHFFFAOYSA-N
分子式: C4H5NOS2
平均分子量: 147.2 g/mol
単同位体質量: 146.98125578

名称と識別子

優先名称: 4-Thiazolidinone, 3-methyl-2-thioxo-
IUPAC: 3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
現地名: 3-メチル-2-チオキソチアゾリジン-4-オン
英語名: 3-Methylrhodanine
分子式: C4H5NOS2
分子量: 147.22

名称と別名

3-MethylrhodanineN-MethylrhodanineMethylrhodanineRhodanine, N-methyl-Rhodanine, 3-methyl-4-Thiazolidinone, 3-methyl-2-thioxo-USAF T-2NSC 65351NSC 14787NSC 42903EINECS 225-367-6BRN 0113456

名称をさらに表示

2-チオキソ-3-メチルチアゾリジン-4-オン3-メチルロダニン3-メチル-2-チオキソチアゾリジン-4-オンSKL396AKOS B0291013-Methylrodaninn-methyl-rhodanin3-methyl-rhodanin3-Methylrhodanide

RefChem:527006225-367-64807-55-03-methyl-2-sulfanylidene-1,3-thiazolidin-4-one3-methyl-2-thioxothiazolidin-4-one3-Methyl-2-thioxo-thiazolidin-4-oneMFCD000054903-methyl-2-thioxo-1,3-thiazolan-4-one

データベース識別子

CAS: 4807-55-0
PubChem CID: 72900
DTXSID: DTXSID4063612
ChEMBL: CHEMBL224043
EC Number: 225-367-6
Nikkaji: J54.295D

物性

構造計算による物性

XLogP: 0.9
極性表面積: 77.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 145

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点: 69 · 69-71 °C(lit.)
沸点: 213.4 · 213.4±23.0 °C(Predicted)
比重(密度): 1.344 · 1.344 (estimate)
屈折率: 1.513 · 1.5130 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
外見: crystals
酸解離定数(Pka): -1.76 · -1.76±0.20(Predicted)
InChI: 1S/C4H5NOS2/c1-5-3(6)2-8-4(5)7/h2H2,1H3
InChIKey: JKLZCQWVERBDEZ-UHFFFAOYSA-N
SMILES: CN1C(=O)CSC1=S
EPAの化学物質情報: 4 · 4-Thiazolidinone, 3-methyl-2-thioxo- (4807-55-0)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
tsca: TSCA listed
rtecs: VI8400000
hs_code: 2934100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-28-36/37/39-45
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids