Cas no 115395-14-7 (Butanoic acid, 3-(phenylthio)-, (R)-)
115395-14-7 structure
Product Name:Butanoic acid, 3-(phenylthio)-, (R)-
CAS No:115395-14-7
MF:C10H12O2S
MW:196.266081809998
CID:1204744
Update Time:2024-08-04
Butanoic acid, 3-(phenylthio)-, (R)- Chemical and Physical Properties
Names and Identifiers
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- Butanoic acid, 3-(phenylthio)-, (R)-
- (3R)-3-phenylsulfanylbutanoic acid
- Butanoic acid,3-(phenylthio)-,(R)
- Butanoic acid, 3-(phenylthio)-, (3R)-
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- Inchi： 1S/C10H12O2S/c1-8(7-10(11)12)13-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m1/s1
- InChI Key： RRJPZQISWROTFP-MRVPVSSYSA-N
- SMILES： C(O)(=O)C[C@H](SC1=CC=CC=C1)C
Computed Properties
- Exact Mass: 196.05600
- Monoisotopic Mass: 196.056
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 164
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
Experimental Properties
- Density: 1.18±0.1 g/cm3(Predicted)
- Boiling Point: 160-165 °C(Press: 0.3 Torr)
- PSA: 62.60000
- LogP: 2.64190
- pka: 4.24±0.10(Predicted)
Butanoic acid, 3-(phenylthio)-, (R)- Related Literature
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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2. 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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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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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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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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