티오황산수소S-[2-(3,4-디메틸벤질아미노)-2-이미노에틸]에스테르

Methanethiol, N-(3,4-dimethylbenzyl)amidino-, hydrogen thiosulfate

HCID 99142CAS 63869-36-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1ccc(CN=C(N)CSS(=O)(=O)O)cc1C
InChIKey: SJTMUPFIWQTRER-UHFFFAOYSA-N
분자식: C11H16N2O3S2
평균 분자량: 288.4 g/mol
단동위원소 질량: 288.06023437

이름 및 식별자

우선 이름: Methanethiol, N-(3,4-dimethylbenzyl)amidino-, hydrogen thiosulfate
IUPAC: 4-[[(1-amino-2-sulfosulfanylethylidene)amino]methyl]-1,2-dimethylbenzene
현지명: 티오황산수소S-[2-(3,4-디메틸벤질아미노)-2-이미노에틸]에스테르
영어명: Thiosulfuric acid hydrogen S-[2-(3,4-dimethylbenzylamino)-2-iminoethyl] ester
분자식: C11H16N2O3S2
분자량: 288.39

이름 및 동의어

63869-36-3Methanethiol, N-(3,4-dimethylbenzyl)amidino-, hydrogen thiosulfateNSC 187526DTXSID40213354N-[3,4-Dimethylbenzylcarboxamidino]methanethiosurfuric acidThiosulfuric acid (H2S2O3), S-(((((3,4-dimethylphenyl)methyl)amino)imino)methyl) esterN-(3,4-Dimethylbenzylcarboxamidino)methanethiosurfuric acidRefChem:352451DTXCID40135845SJTMUPFIWQTRER-UHFFFAOYSA-NS-((N-(3,4-Dimethylbenzyl)amidino)methyl) hydrogen thiosulfateNSC187526

이름 더 보기

티오황산수소S-[2-(3,4-디메틸벤질아미노)-2-이미노에틸]에스테르Thiosulfuric acid hydrogen S-[2-(3,4-dimethylbenzylamino)-2-iminoethyl] esterThiosulfuric acid (H2S2O3), S-[2-[[(3,4-dimethylphenyl)methyl]amino]-2-iminoethyl] ester

NSC-1875261,2-dimethyl-4-[[(2-sulfosulfanylethanimidoyl)amino]methyl]benzeneS-(2-((3,4-Dimethylbenzyl)amino)-2-iminoethyl) hydrogen thiosulfateS-(2-[(3,4-Dimethylbenzyl)amino]-2-iminoethyl) hydrogen thiosulfate #S-[(2Z)-2-Amino-2-{[(3,4-dimethylphenyl)methyl]imino}ethyl] hydrogen sulfurothioateThiosulfuric acid (H2S2O3),4-dimethylphenyl)methyl]amino]imino]methyl] ester

데이터베이스 식별자

CAS: 63869-36-3
PubChem CID: 99142
DTXSID: DTXSID40213354
Nikkaji: J85.440I

물성

구조 계산 물성

XLogP: 1
극성 표면적: 126 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 18
형식 전하: 0
복잡도: 390

물리화학적 성질

밀도: 1.353 · 1.353±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
산도 계수 (pKa): -4.678 · -4.678±0.30(predicted)

연결된 노트

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