Cas no 112895-12-2 (Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide)
112895-12-2 structure
Product Name:Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide
CAS No:112895-12-2
MF:C9H13NOS
MW:183.270621061325
CID:1200769
Update Time:2024-08-02
Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide Chemical and Physical Properties
Names and Identifiers
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- Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide
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- Inchi： 1S/C9H13NOS/c1-6-5-10(11)8(3)7(2)9(6)12-4/h5H,1-4H3
- InChI Key： BZEWQANFFIJDMR-UHFFFAOYSA-N
- SMILES： C1(C)[N+]([O-])=CC(C)=C(SC)C=1C
Computed Properties
- Exact Mass: 183.07189
- Monoisotopic Mass: 183.072
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 154
- 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
- Topological Polar Surface Area: 50.8A^2
Experimental Properties
- Density: 1.09±0.1 g/cm3(Predicted)
- Boiling Point: 338.6±42.0 °C(Predicted)
- PSA: 26.94
- pka: 2.41±0.10(Predicted)
Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide Related Literature
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
112895-12-2 (Pyridine, 2,3,5-trimethyl-4-(methylthio)-, 1-oxide) Related Products
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