기본 정보
- CAS
331260-62-9- 표준 SMILES
COC(=O)C1=C(C(=O)OC)SC(=C2C(=S)C(C)(C)N(C(=O)CC(C)C)c3ccccc32)S1- InChIKey
PQXLOSGSOGOANM-UHFFFAOYSA-N- 분자식
- C23H25NO5S3
- 평균 분자량
- 491.6 g/mol
- 단동위원소 질량
- 491.08948642
이름 및 식별자
- 우선 이름
- Dimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- dimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylate
- 영어명
- dimethyl 2-(2,2-dimethyl-1-(3-methylbutanoyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C23H25NO5S3
- 분자량
- 491.64
이름 및 동의어
331260-62-9dimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-sulfanylidenequinolin-4-ylidene]-1,3-dithiole-4,5-dicarboxylatedimethyl 2-(2,2-dimethyl-1-(3-methylbutanoyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene]-1,3-dithiole-4,5-dicarboxylatedimethyl 2-[2,2-dimethyl-1-(3-methylbutanoyl)-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene]-1,3-dithiole-4,5-dicarboxylateMLS000531991CHEMBL1361153HMS2464P11STK870831AKOS005610645SMR000136934AG-690/09666011
이름 더 보기
1,3-Dithiole-4,5-dicarboxylic acid, 2-[2,3-dihydro-2,2-dimethyl-1-(3-methyl-1-oxobutyl)-3-thioxo-4(1H)-quinolinylidene]-, 4,5-dimethyl ester
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 156 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 32
- 형식 전하
- 0
- 복잡도
- 875
물리화학적 성질
- 끓는 점
- 617.1 · 617.1±65.0 °C(Predicted)
- 밀도
- 1.37 · 1.37±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.88 · -1.88±0.40(Predicted)
화학 및 산업
공급사3 곳
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