Cas no 63006-68-8 (Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester)
63006-68-8 structure
Product Name:Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
CAS No:63006-68-8
MF:C12H16O2S
MW:224.319242477417
CID:427785
PubChem ID:546353
Update Time:2025-04-19
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester
- tert-butyl 2-phenylsulfanylacetate
- tert-Butyl 2-(phenylsulfanyl)acetate
- 63006-68-8
- t-butyl(phenylthio)acetate
- SCHEMBL7867128
- DTXSID40338096
- AKOS017265545
- tert-Butyl (phenylsulfanyl)acetate #
- tert-butyl (phenylthio)acetate
- t-Butyl phenylthioacetate
-
- Inchi： 1S/C12H16O2S/c1-12(2,3)14-11(13)9-15-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
- InChI Key： DCBFWYUEVNDENZ-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)CC(=O)OC(C)(C)C
Computed Properties
- Exact Mass: 224.08718
- Monoisotopic Mass: 224.08710092g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 202
- 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: 3.2
- Topological Polar Surface Area: 51.6?2
Experimental Properties
- PSA: 26.3
Acetic acid, (phenylthio)-, 1,1-dimethylethyl ester Related Literature
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J. Zagora,M. Vosla?,L. Schreiberová,I. Schreiber Phys. Chem. Chem. Phys., 2002,4, 1284-1291
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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