기본 정보
- CAS
354991-81-4- 표준 SMILES
CCCC(=O)N1c2ccc(OCC)cc2C(=C2SC(C(=O)OCC)=C(C(=O)OCC)S2)C(=S)C1(C)C- InChIKey
IIFUIRSXYJHMKS-UHFFFAOYSA-N- 분자식
- C26H31NO6S3
- 평균 분자량
- 549.7 g/mol
이름 및 식별자
- 우선 이름
- Diethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
- IUPAC
- diethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylate
- 영어명
- diethyl 2-(1-butyryl-6-ethoxy-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylate
- 분자식
- C26H31NO6S3
- 분자량
- 549.72
이름 및 동의어
354991-81-4diethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-sulfanylidenequinolin-4-ylidene)-1,3-dithiole-4,5-dicarboxylateSTK080638AKOS002229910ST50103671AJ-292/130952224,5-DIETHYL 2-(1-BUTANOYL-6-ETHOXY-2,2-DIMETHYL-3-SULFANYLIDENE-1,2,3,4-TETRAHYDROQUINOLIN-4-YLIDENE)-2H-1,3-DITHIOLE-4,5-DICARBOXYLATEdiethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylatediethyl 2-(1-butyryl-6-ethoxy-2,2-dimethyl-3-thioxo-2,3-dihydro-4(1H)-quinolinylidene)-1,3-dithiole-4,5-dicarboxylatediethyl 2-(1-butyryl-6-ethoxy-2,2-dimethyl-3-thioxo-2,3-dihydroquinolin-4(1H)-ylidene)-1,3-dithiole-4,5-dicarboxylateethyl 2-(1-butanoyl-6-ethoxy-2,2-dimethyl-3-thioxo(4-1,2-dihydroquinolylidene) )-5-(ethoxycarbonyl)-1,3-dithiolene-4-carboxylate1,3-Dithiole-4,5-dicarboxylic acid, 2-[6-ethoxy-2,3-dihydro-2,2-dimethyl-1-(1-oxobutyl)-3-thioxo-4(1H)-quinolinylidene]-, 4,5-diethyl ester
데이터베이스 식별자
- CAS
354991-81-4
물성
구조 계산 물성
- XLogP
- 5.3
- 극성 표면적
- 165 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 9
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 36
- 형식 전하
- 0
- 복잡도
- 941
물리화학적 성질
- 끓는 점
- 679.8 · 679.8±65.0 °C(Predicted)
- 밀도
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.07 · -1.07±0.40(Predicted)
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