테트라히드로티오펜-3-카르복실산1,1-디옥사이드

1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid

HCID 428044

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 4785-67-5
표준 SMILES: O=C(O)C1CCS(=O)(=O)C1
InChIKey: ASRQWTBGINUTIX-UHFFFAOYSA-N
분자식: C5H8O4S
평균 분자량: 164.18 g/mol
단동위원소 질량: 164.01432974

이름 및 식별자

우선 이름: 1,1-Dioxo-1lambda6-thiolane-3-carboxylic acid
IUPAC: 1,1-dioxothiolane-3-carboxylic acid
현지명: 테트라히드로티오펜-3-카르복실산1,1-디옥사이드
영어명: Tetrahydrothiophene-3-carboxylic acid 1,1-dioxide
분자식: C5H8O4S
분자량: 164.18

이름 및 동의어

1,1-dioxo-1lambda6-thiolane-3-carboxylic acidRefChem:410284827-002-14785-67-5tetrahydrothiophene-3-carboxylic acid 1,1-dioxide1,1-dioxothiolane-3-carboxylic acidMFCD068097481,1-Dioxotetrahydrothiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-1lambda*6*-thiophene-3-carboxylic acid1,1-Dioxo-tetrahydro-thiophene-3-carboxylic acid3-Thiophenecarboxylicacid, tetrahydro-, 1,1-dioxide1,1-dioxo-1??-thiolane-3-carboxylic acid

이름 더 보기

테트라히드로티오펜-3-카르복실산1,1-디옥사이드Tetrahydrothiophen-3-carboxylic acid 1,1-dioxideTetrahydro-3-thiophenecarboxylic acid 1,1-dioxide1,1-DIOXO-TETRAHYDRO-1Λ6-THIOPHENE-3-CARBOXYLIC ACIDAzetidin-3-ylmethyl-methyl-carbamic acid tert-butyl estertetrahydrothiophene-3-carboxylic acid 1,1-dioxide(SALTDATA: FREE)tetrahydro-3-Thiophenecarboxylic acid 1,1-dioxide (7CI 8CI 9CI ACI)3-Thiophenecarboxylic acid, tetrahydro-, 1,1-dioxide (7CI, 8CI, 9CI, ACI)

F3204-0008SCHEMBL283932TETRAHYDROTHIOPHENE-3-CARBOXYLICACID1,1-DIOXIDEDTXSID20330235ASRQWTBGINUTIX-UHFFFAOYSA-NHMS1698N05SBB010446STK787931

데이터베이스 식별자

CAS: 4785-67-5
PubChem CID: 428044
DTXSID: DTXSID20330235
EC Number: 827-002-1

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 79.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 235

물리화학적 성질

녹는점: 141 · 141-142 °C
끓는 점: 465 · 465.0±38.0 °C(Predicted)
밀도: 1.526 · 1.526±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 3.5 · 3.50±0.20(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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.