Cas no 54395-80-1 (1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester)
54395-80-1 structure
Product Name:1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester
CAS No:54395-80-1
MF:C14H19NOS
MW:249.371762514114
CID:354723
PubChem ID:21399255
Update Time:2025-04-19
1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester
- S-benzyl 2,2,4-trimethylazetidine-1-carbothioate
- 54395-80-1
- DTXSID50613104
- SCHEMBL11748306
-
- Inchi： 1S/C14H19NOS/c1-11-9-14(2,3)15(11)13(16)17-10-12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3
- InChI Key： JNAQEHXSSFEPNK-UHFFFAOYSA-N
- SMILES： S(CC1C=CC=CC=1)C(N1C(C)CC1(C)C)=O
Computed Properties
- Exact Mass: 249.11887
- Monoisotopic Mass: 249.11873540g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 3
- Complexity: 284
- 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: 3.3
- Topological Polar Surface Area: 45.6?2
Experimental Properties
- PSA: 20.31
1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester Related Literature
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2. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
54395-80-1 (1-Azetidinecarbothioic acid, 2,2,4-trimethyl-, S-(phenylmethyl) ester) Related Products
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