Cas no 53573-33-4 (Benzenepropanethioic acid, S-phenyl ester)
53573-33-4 structure
Product Name:Benzenepropanethioic acid, S-phenyl ester
CAS No:53573-33-4
MF:C15H14OS
MW:242.336062908173
CID:356951
PubChem ID:570502
Update Time:2025-04-19
Benzenepropanethioic acid, S-phenyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenepropanethioic acid, S-phenyl ester
- S-phenyl 3-phenylpropanethioate
- 53573-33-4
- 3-Phenylthiopropionic acid, S-phenyl ester
- DTXSID60341128
- OHMMFCQYKLBWSI-UHFFFAOYSA-N
- S-Phenyl 3-phenylpropanethioate #
-
- Inchi： 1S/C15H14OS/c16-15(17-14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-10H,11-12H2
- InChI Key： OHMMFCQYKLBWSI-UHFFFAOYSA-N
- SMILES： S(C1C=CC=CC=1)C(CCC1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 242.07662
- Monoisotopic Mass: 242.07653624g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 5
- Complexity: 227
- 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: 4.1
- Topological Polar Surface Area: 42.4?2
Experimental Properties
- PSA: 17.07
Benzenepropanethioic acid, S-phenyl ester Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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