Cas no 100850-70-2 (Thiocyanic acid,2-methyl-3-oxobutyl ester)
100850-70-2 structure
Product Name:Thiocyanic acid,2-methyl-3-oxobutyl ester
CAS No:100850-70-2
MF:C6H9NOS
MW:143.206760168076
CID:124259
PubChem ID:13425926
Update Time:2025-04-18
Thiocyanic acid,2-methyl-3-oxobutyl ester Chemical and Physical Properties
Names and Identifiers
-
- Thiocyanic acid,2-methyl-3-oxobutyl ester
- (2-methyl-3-oxobutyl) thiocyanate
- Thiocyanic acid, 2-methyl-3-oxobutyl ester (9CI)
- 100850-70-2
- DTXSID40540475
- 2-Methyl-3-oxobutyl thiocyanate
- Thiocyanic acid,2-methyl-3-oxobutyl ester(9ci)
- 3-Methyl-4-thiocyanatobutan-2-one
-
- Inchi： 1S/C6H9NOS/c1-5(6(2)8)3-9-4-7/h5H,3H2,1-2H3
- InChI Key： FZVUFHSECFXODA-UHFFFAOYSA-N
- SMILES： S(C#N)CC(C(C)=O)C
Computed Properties
- Exact Mass: 143.04057
- Monoisotopic Mass: 143.04048508g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 9
- Rotatable Bond Count: 3
- Complexity: 146
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.2
- Topological Polar Surface Area: 66.2?2
Experimental Properties
- PSA: 40.86
- LogP: 1.42578
Thiocyanic acid,2-methyl-3-oxobutyl ester Related Literature
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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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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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