Cas no 3128-42-5 (Benzenecarbothioic acid, 4-methyl-, S-phenyl ester)
3128-42-5 structure
Product Name:Benzenecarbothioic acid, 4-methyl-, S-phenyl ester
CAS No:3128-42-5
MF:C14H12OS
MW:228.309482574463
CID:1446498
PubChem ID:3746501
Update Time:2025-04-20
Benzenecarbothioic acid, 4-methyl-, S-phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenecarbothioic acid, 4-methyl-, S-phenyl ester
- S-phenyl 4-methylbenzenecarbothioate
- 3128-42-5
- DTXSID10395858
- SCHEMBL775576
- S-phenyl 4-methylbenzothioate
-
- Inchi： 1S/C14H12OS/c1-11-7-9-12(10-8-11)14(15)16-13-5-3-2-4-6-13/h2-10H,1H3
- InChI Key： TVXKFVNVEQJGFM-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)C(C1C=CC(C)=CC=1)=O
Computed Properties
- Exact Mass: 228.06096
- Monoisotopic Mass: 228.06088618g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 225
- 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: 4.2
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- PSA: 17.07
Benzenecarbothioic acid, 4-methyl-, S-phenyl ester Related Literature
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Byungho Lim,Jaewon Jin,Jin Yoo,Seung Yong Han,Kyeongyeol Kim,Sungah Kang,Nojin Park,Sang Moon Lee,Hae Jin Kim,Seung Uk Son Chem. Commun., 2014,50, 7723-7726
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Joseph H. Bisesi,Tara Sabo-Attwood Environ. Sci.: Nano, 2014,1, 574-583
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
3128-42-5 (Benzenecarbothioic acid, 4-methyl-, S-phenyl ester) Related Products
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