Cas no 60718-18-5 (Propanoic acid, 3-(benzoylthio)-)
60718-18-5 structure
Product Name:Propanoic acid, 3-(benzoylthio)-
CAS No:60718-18-5
MF:C10H10O3S
MW:210.249601840973
CID:496023
PubChem ID:12915510
Update Time:2025-04-19
Propanoic acid, 3-(benzoylthio)- Chemical and Physical Properties
Names and Identifiers
-
- Propanoic acid, 3-(benzoylthio)-
- 3-benzoylsulfanylpropanoic acid
-
- Inchi： 1S/C10H10O3S/c11-9(12)6-7-14-10(13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)
- InChI Key： KWCPNWOCRNFQAP-UHFFFAOYSA-N
- SMILES： S(C(C1C=CC=CC=1)=O)CCC(=O)O
Computed Properties
- Exact Mass: 210.0351
- Monoisotopic Mass: 210.03506535g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 209
- 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: 1.8
- Topological Polar Surface Area: 79.7?2
Experimental Properties
- PSA: 54.37
Propanoic acid, 3-(benzoylthio)- Related Literature
-
Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
-
José M. Rivera,Mariana Martín-Hidalgo,Jean C. Rivera-Ríos Org. Biomol. Chem., 2012,10, 7562-7565
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