Cas no 817166-89-5 (Benzenepentanoic acid, 4-(methylthio)-)
817166-89-5 structure
Product Name:Benzenepentanoic acid, 4-(methylthio)-
CAS No:817166-89-5
MF:C12H16O2S
MW:224.319242477417
CID:703356
PubChem ID:71420867
Update Time:2025-04-19
Benzenepentanoic acid, 4-(methylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Benzenepentanoic acid, 4-(methylthio)-
- 5-(4-methylsulfanylphenyl)pentanoic acid
- DTXSID80840047
- 817166-89-5
- 5-[4-(METHYLSULFANYL)PHENYL]PENTANOIC ACID
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- Inchi： 1S/C12H16O2S/c1-15-11-8-6-10(7-9-11)4-2-3-5-12(13)14/h6-9H,2-5H2,1H3,(H,13,14)
- InChI Key： KQORHZLBZAIDMH-UHFFFAOYSA-N
- SMILES： S(C)C1C=CC(=CC=1)CCCCC(=O)O
Computed Properties
- Exact Mass: 224.08710092g/mol
- Monoisotopic Mass: 224.08710092g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 186
- 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: 62.6?2
Benzenepentanoic acid, 4-(methylthio)- Related Literature
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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Xin Fu,Qing-rong Liang,Rong-guang Luo,Yan-shu Li,Xiao-ping Xiao,Lu-lu Yu,Wen-zhe Shan,Guang-qin Fan J. Mater. Chem. B, 2019,7, 3088-3099
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
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