Cas no 112988-41-7 (2-Propanone,1-[(1-methylethyl)thio]-)
![2-Propanone,1-[(1-methylethyl)thio]- structure](https://ossimg.kuujia.com/scimg/113000/112988-41-7x500.png)
112988-41-7 structure
Product Name:2-Propanone,1-[(1-methylethyl)thio]-
CAS No:112988-41-7
MF:C6H12OS
MW:132.223880767822
CID:130012
PubChem ID:14064815
Update Time:2025-04-19
2-Propanone,1-[(1-methylethyl)thio]- Chemical and Physical Properties
Names and Identifiers
-
- 2-Propanone,1-[(1-methylethyl)thio]-
- 2-Propanone, 1-[(1-methylethyl)thio]- (9CI)
- MFCD12764322
- 1-propan-2-ylsulfanylpropan-2-one
- AKOS010108232
- SCHEMBL979437
- 112988-41-7
- 2-Propanone, 1-[(1-methylethyl)thio]-
-
- Inchi： 1S/C6H12OS/c1-5(2)8-4-6(3)7/h5H,4H2,1-3H3
- InChI Key： TZSDHLJUTCSOIY-UHFFFAOYSA-N
- SMILES： S(CC(C)=O)C(C)C
Computed Properties
- Exact Mass: 132.06096
- Monoisotopic Mass: 132.06088618g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 8
- Rotatable Bond Count: 3
- Complexity: 78.6
- 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: 1.4
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- PSA: 17.07
2-Propanone,1-[(1-methylethyl)thio]- Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
-
Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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