Cas no 653600-41-0 (Ethanethioic acid, S-(3-ethynylphenyl) ester)
653600-41-0 structure
Product Name:Ethanethioic acid, S-(3-ethynylphenyl) ester
CAS No:653600-41-0
MF:C10H8OS
MW:176.234921455383
CID:399775
PubChem ID:20515256
Update Time:2025-04-19
Ethanethioic acid, S-(3-ethynylphenyl) ester Chemical and Physical Properties
Names and Identifiers
-
- Ethanethioic acid, S-(3-ethynylphenyl) ester
- S-(3-ethynylphenyl) ethanethioate
- 653600-41-0
- DTXSID90608291
-
- Inchi： 1S/C10H8OS/c1-3-9-5-4-6-10(7-9)12-8(2)11/h1,4-7H,2H3
- InChI Key： WNSLICIIKFQIIS-UHFFFAOYSA-N
- SMILES： S(C(C)=O)C1C=CC=C(C#C)C=1
Computed Properties
- Exact Mass: 176.02964
- Monoisotopic Mass: 176.02958605g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 3
- Complexity: 213
- 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: 2.5
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- PSA: 17.07
Ethanethioic acid, S-(3-ethynylphenyl) ester Related Literature
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1. 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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Doug Ogrin,Laura H. van Poppel,Simon G. Bott,Andrew R. Barron Dalton Trans., 2004, 3689-3694
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M. T. Colomer,S. Díaz-Moreno,A. Tamayo,A. L. Ortiz J. Mater. Chem. C, 2018,6, 12643-12651
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
653600-41-0 (Ethanethioic acid, S-(3-ethynylphenyl) ester) Related Products
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