5,6-ジヒドロ-2H-1,4-チアジン-3(4H)-オン

1,4-Tetrahydrothiazine-3-one

HCID 88402CAS 20196-21-8

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1CSCCN1
InChIKey: HBDDRESWUAFAHY-UHFFFAOYSA-N
分子式: C4H7NOS
平均分子量: 117.17 g/mol
単同位体質量: 117.02483502

名称と識別子

優先名称: 1,4-Tetrahydrothiazine-3-one
IUPAC: thiomorpholin-3-one
現地名: 5,6-ジヒドロ-2H-1,4-チアジン-3(4H)-オン
英語名: thiomorpholin-3-one
分子式: C4H7NOS
分子量: 117.17

名称と別名

Thiomorpholin-3-one3-ThiomorpholinoneThiomorpholinone1,4-Tetrahydrothiazine-3-one1,4-Thiazinan-3-oneEINECS 243-581-8UNII-SK56OUS8CHSK56OUS8CHNSC 27540BRN 0107799MEXORYL SPNSC-27540

名称をさらに表示

チオモルホリン-3-オン5,6-ジヒドロ-2H-1,4-チアジン-3(4H)-オンhiomorpholin-3-one

DTXSID001740334-27-00-02550 (Beilstein Handbook Reference)RefChem:196833THIOMORPHOLINONE [INCI]DTXCID4096524InChI=1/C4H7NOS/c6-4-3-7-2-1-5-4/h1-3H2,(H,5,620196-21-83-Oxothiomorpholine

データベース識別子

CAS: 20196-21-8
PubChem CID: 88402
DTXSID: DTXSID00174033
UNII: SK56OUS8CH
EC Number: 243-581-8
Nikkaji: J48.860G

物性

構造計算による物性

XLogP: 0
極性表面積: 54.4 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 83

物理化学的性質

融点: 87 · 87-89 °C(Solv: ethyl acetate (141-78-6))
沸点: 185 °C · 185 °C(Press: 18 Torr)
比重(密度): 1.189 · 1.189±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.19 · 14.19±0.20(Predicted)
化粧品成分の機能: スキンコンディショニング抗酸化物質
LogP: 0.059 · 0.059 (est)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 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.