Thenyl mercaptan (HCID 80408)

이름 및 식별자

우선 이름: Thenyl mercaptan
IUPAC: thiophen-2-ylmethanethiol
영어명: 2-Thiophenemethanethiol
분자식: C5H6S2
분자량: 130.23

이름 및 동의어

2-Thiophenemethanethiol2-Thenylmercaptan6258-63-52-ThienylmethanethiolThenyl mercaptanthiophen-2-ylmethanethiol2-(Mercaptomethyl)thiopheneThiophene-2-methanethiol(thiophen-2-yl)methanethiol2-thienylmethyl mercaptan9JML279XS6EINECS 228-394-1

이름 더 보기

2-Thenyl2-Thenylmercaptan ,98%2-Thiophenemethenethiol2-THIENYLMETHYLMERCAPTAN

DTXSID40211618RefChem:897609DTXCID70134109MFCD001071352-thenylthiolThiophen-2-yl-methanethiol2-Thenyl mercaptanCHEMBL152603

데이터베이스 식별자

CAS: 6258-63-5
PubChem CID: 80408
DTXSID: DTXSID40211618
ChEMBL: CHEMBL152603
UNII: 9JML279XS6
EC Number: 228-394-1
Nikkaji: J100.416F

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 29.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 7
형식 전하: 0
복잡도: 54

실험 및 물리화학적 성질

Flavoring AgentsEU Flavoring substances

Solubilityslightly

Boiling Point166.00 °C. @ 760.00 mm Hg

물리화학적 성질

끓는 점: 90 °C · 90 °C (15 mmHg)
밀도: 1.6 · 1.6
굴절률: 1.602 · 1.602-1.604
인화점: 81 °C · 81 °C
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: 액체
산도 계수 (pKa): 9.48 · 9.48±0.10(Predicted)
색상: 무색투명~미황색
냄새: 0.1 % · 프로필렌 글리콜 중 0.10%. 구운 커피 비린내
냄새 유형: 커피
수용성: 약간 용해됨
InChI: InChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2
InChIKey: GCZQHDFWKVMZOE-UHFFFAOYSA-N
SMILES: C1(CS)SC=CC=1
LogP: 2.42 · 2.42
NIST: 2 · 2-Thiophenemethanethiol(6258-63-5)

화학적 성질

CLEAR COLOURLESS TO SLIGHTLY YELLOW LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1377 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Thiophenemethanethiol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2-Thiophenemethanethiol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)

안전 데이터

wgk: WGK 3
HS 번호: 29349990
risk_code: 36-43-22
hazard_code: Xi
safety_code: 24/25-36/37-26
Hazard Classifications: Eye Irrit. 2Skin Sens. 1
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsMembrane

응용 분야 · 1건

용도2-Thiophenemethanethiol is a terpene shown to inhibit matrix metalloproteinase (MMP) activity in the presence of hydrogen peroxide. The structure of 2-Thiophenemethanethiol was determined by x-ray crystallography and had a strong intramolecular hydrogen bond. It also contains a carbonyl group and a disulphide bridge, which are essential for its anti-inflammatory properties. 2-Thiophenemethanethiol is a precursor for the synthesis of anti-inflammatory drugs that are used to treat arthritis and other inflammatory conditions.