Cas no 100058-70-6 (Benzoic acid, 2-(ethylthio)-, ethyl ester)
100058-70-6 structure
Product Name:Benzoic acid, 2-(ethylthio)-, ethyl ester
CAS No:100058-70-6
MF:C11H14O2S
MW:210.292662143707
CID:1124820
PubChem ID:13012964
Update Time:2025-04-20
Benzoic acid, 2-(ethylthio)-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid, 2-(ethylthio)-, ethyl ester
- ethyl 2-ethylsulfanylbenzoate
- SCHEMBL9219368
- KPBGTWGFCNKPOM-UHFFFAOYSA-N
- Ethyl 2-(ethylsulfanyl)benzoate
- DTXSID20515166
- 100058-70-6
-
- Inchi： 1S/C11H14O2S/c1-3-13-11(12)9-7-5-6-8-10(9)14-4-2/h5-8H,3-4H2,1-2H3
- InChI Key： KPBGTWGFCNKPOM-UHFFFAOYSA-N
- SMILES： S(CC)C1C=CC=CC=1C(=O)OCC
Computed Properties
- Exact Mass: 210.07152
- Monoisotopic Mass: 210.07145086g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 182
- 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: 3.6
- Topological Polar Surface Area: 51.6?2
Experimental Properties
- PSA: 26.3
Benzoic acid, 2-(ethylthio)-, ethyl ester Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
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Kanjun Sun,Fengting Hua,Shuzhen Cui,Yanrong Zhu,Hui Peng,Guofu Ma RSC Adv., 2021,11, 37631-37642
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
100058-70-6 (Benzoic acid, 2-(ethylthio)-, ethyl ester) Related Products
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- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
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