기본 정보
- CAS
327168-95-6- 표준 SMILES
CCOc1cccc2c1N(C(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)c1ssc(=S)c1-2- InChIKey
DNUZBPQARHTSJA-UHFFFAOYSA-N- 분자식
- C21H18N2O4S3
- 평균 분자량
- 458.6 g/mol
이름 및 식별자
- 우선 이름
- (6-Ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(4-nitrophenyl)methanone
- IUPAC
- (6-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(4-nitrophenyl)methanone
- 영어명
- 6-ethoxy-5-{4-nitrobenzoyl}-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thione
- 분자식
- C21H18N2O4S3
- 분자량
- 458.57
이름 및 동의어
327168-95-6(6-ethoxy-4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-(4-nitrophenyl)methanone6-ethoxy-5-{4-nitrobenzoyl}-4,4-dimethyl-4,5-dihydro-1H-[1,2]dithiolo[3,4-c]quinoline-1-thioneOprea1_173984Oprea1_611998STK789165AKOS000672685ST50337017AG-690/36425026(6-Ethoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-aza-cyclopenta[a]naphthalen-5-yl)-(4-nitro-phenyl)-methanone(6-ethoxy-4,4-dimethyl-1-thioxo-1,4-dihydro-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)(4-nitrophenyl)methanone(6-ethoxy-4,4-dimethyl-1-thioxo-1H-[1,2]dithiolo[3,4-c]quinolin-5(4H)-yl)(4-nitrophenyl)methanone
이름 더 보기
Methanone, (6-ethoxy-1,4-dihydro-4,4-dimethyl-1-thioxo-5H-[1,2]dithiolo[3,4-c]quinolin-5-yl)(4-nitrophenyl)-
6-ethoxy-4,4-dimethyl-1-thioxo(4,5-dihydro-1,2-dithioleno[5,4-c]quinolin-5-yl) 4-nitrophenyl ketone6-ETHOXY-4,4-DIMETHYL-5-(4-NITROBENZOYL)-1H,4H,5H-[1,2]DITHIOLO[3,4-C]QUINOLINE-1-THIONE
데이터베이스 식별자
- CAS
327168-95-6
물성
구조 계산 물성
- XLogP
- 4.2
- 극성 표면적
- 158 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 771
물리화학적 성질
- 끓는 점
- 675.1 · 675.1±65.0 °C(Predicted)
- 밀도
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -2.96 · -2.96±0.40(Predicted)
화학 및 산업
공급사3 곳
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