기본 정보
- CAS
163464-34-4- 표준 SMILES
CC1=C(C(=S)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCO1- InChIKey
CZDOLCFOGDUISK-UHFFFAOYSA-N- 분자식
- C16H18ClNO3S2
- 평균 분자량
- 371.9 g/mol
- 단동위원소 질량
- 371.0416635
이름 및 식별자
- 우선 이름
- Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl ester
- IUPAC
- propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoate
이름 및 동의어
UC23UC 23R8W6D6M7JW163464-34-4Benzoic acid, 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)-, 1-methylethyl esterUNII-R8W6D6M7JWNSC 638521NSC-638521NSC6385212-Chloro-5-((1-(2-methyl-5,6-dihydro-1,4-oxathiin-3-yl)-methanethioyl)-amino)-benzoic acid, isopropyl ester1-Methylethyl 2-chloro-5-(((5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl)amino)benzoateUC-23
이름 더 보기
1-Methylethyl 2-chloro-5-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl]amino]benzoateBenzoic acid, 2-chloro-5-[[(5,6-dihydro-2-methyl-1,4-oxathiin-3-yl)thioxomethyl]amino]-, 1-methylethyl esterCHEMBL1985604SCHEMBL29631618DTXSID50167591propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-oxathiine-5-carbothioyl)amino]benzoateNCI60_012891Benzoic acid,6-dihydro-1,4- oxathiin-3-yl)thioxomethyl]amino]-, 1-methylethyl ester
데이터베이스 식별자
- CAS
163464-34-4- PubChem CID
- 3001024
- DTXSID
DTXSID50167591- ChEMBL
CHEMBL1985604
물성
구조 계산 물성
- XLogP
- 4.1
- 극성 표면적
- 105 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 23
- 형식 전하
- 0
- 복잡도
- 496
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