Cas no 127087-16-5 (1,4-Benzenediol,2,3,5-tris(methylthio)-)
127087-16-5 structure
Product Name:1,4-Benzenediol,2,3,5-tris(methylthio)-
CAS No:127087-16-5
MF:C9H12O2S3
MW:248.385378837585
CID:191706
PubChem ID:195512
Update Time:2025-04-19
1,4-Benzenediol,2,3,5-tris(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Benzenediol,2,3,5-tris(methylthio)-
- 2,3,5-tris(methylsulfanyl)benzene-1,4-diol
- T 1801 A
- 127087-16-5
- CHEBI:210760
- 2,3,5-tris(methylsulanyl)benzene-1,4-diol
- SCHEMBL16431900
- DTXSID70155399
- 2,3,5-Tris(methylthio)benzene-1,4-diol
- T1801 A
- 1,4-Benzenediol, 2,3,5-tris(methylthio)-
- starbld0008090
-
- Inchi： 1S/C9H12O2S3/c1-12-6-4-5(10)8(13-2)9(14-3)7(6)11/h4,10-11H,1-3H3
- InChI Key： PUTXYHAWWBIFFE-UHFFFAOYSA-N
- SMILES： S(C)C1C(=C(C=C(C=1SC)O)SC)O
Computed Properties
- Exact Mass: 248.00006
- Monoisotopic Mass: 248
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 179
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.7
- Topological Polar Surface Area: 116?2
Experimental Properties
- Density: 1.41
- Boiling Point: 331.7°C at 760 mmHg
- Flash Point: 161.5°C
- Refractive Index: 1.701
- PSA: 40.46
1,4-Benzenediol,2,3,5-tris(methylthio)- Related Literature
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Chen-Yu Chien,Sheng-Sheng Yu Chem. Commun., 2020,56, 11949-11952
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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