티안트렌5-옥사이드

Thianthrene, 5-oxide

HCID 73220CAS 2362-50-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=S1c2ccccc2Sc2ccccc21
InChIKey: NYVGTLXTOJKHJN-UHFFFAOYSA-N
분자식: C12H8OS2
평균 분자량: 232.3 g/mol
단동위원소 질량: 232.00165688

개요

used as a probe of the electrophilicity of hemoprotein oxidizing species; structure given in first source

이름 및 식별자

우선 이름: Thianthrene, 5-oxide
IUPAC: thianthrene 5-oxide
현지명: 티안트렌5-옥사이드
영어명: thianthrene 5-oxide
분자식: C12H8OS2
분자량: 232.32

이름 및 동의어

Thianthrene 5-oxide2362-50-7Thianthrene, 5-oxideDTXSID00178293RefChem:189260DTXCID30100784Thianthrene monooxideThianthrene oxideTCMDC-124300Thianthrene S-oxidethianthren 5-oxidMFCD01464038

이름 더 보기

티안트렌5-옥사이드Thianthrene 10-oxideBenzothianthrene Oxide

thianthrene-S-oxidethianthrene-5-oxideNSC16859NSC 16859MLS002638514SCHEMBL1144620AKOS037649108BS-16583

데이터베이스 식별자

CAS: 2362-50-7
PubChem CID: 73220
DTXSID: DTXSID00178293
ChEMBL: CHEMBL529598
EC Number: 851-277-7
Nikkaji: J104.352H

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 73.6 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 15
형식 전하: 0
복잡도: 242

실험 및 물리화학적 성질

SpringerMaterials PropertiesFusion temperature

물리화학적 성질

녹는점: 143 · 143-143.5 °C
끓는 점: 423.2 · 423.2±15.0 °C(Predicted)
밀도: 1.49 · 1.49±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: powder
InChI: 1S/C12H8OS2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15/h1-8H
InChIKey: NYVGTLXTOJKHJN-UHFFFAOYSA-N
SMILES: [S+]1(c2c(cccc2)Sc3c1cccc3)[O-]

안전 및 규제

GHS 분류

GHS Classification · 4건

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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: WGK 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Thianthrene S-oxide is a sulfoxide-based thianthrene reagent for late-stage C-H functionalization. Developed by the Ritter Lab, C-H functionalization by thianthrenation proceeds with >99% selectivity and furnishes functionalized arenes serving as synthetic linchpins for further participation in diverse transformations. Nonfluorinated thianthrene S-oxide is best used for all arenes more electron-rich than anisole. For other arenes, the fluorinated TFT S-oxide (903981) was demonstrated as the thanthrenation reagent.