Cas no 51861-49-5 (1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester)
51861-49-5 structure
Product Name:1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester
CAS No:51861-49-5
MF:C12H15NOS
MW:221.318601846695
CID:361216
PubChem ID:10922069
Update Time:2025-04-19
1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester Chemical and Physical Properties
Names and Identifiers
-
- 1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester
- S-benzyl pyrrolidine-1-carbothioate
- DTXSID70448455
- S-benzyl 1-pyrrolidinecarbothioate
- 51861-49-5
-
- Inchi： 1S/C12H15NOS/c14-12(13-8-4-5-9-13)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10H2
- InChI Key： FMPSNJKAXKOFFH-UHFFFAOYSA-N
- SMILES： S(CC1C=CC=CC=1)C(N1CCCC1)=O
Computed Properties
- Exact Mass: 221.08755
- Monoisotopic Mass: 221.08743528g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 208
- 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: 2.6
- Topological Polar Surface Area: 45.6?2
Experimental Properties
- PSA: 20.31
1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester Related Literature
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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Rongyan Guo,Tao Li,Shuie Shi J. Mater. Chem. C, 2019,7, 5148-5154
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
51861-49-5 (1-Pyrrolidinecarbothioic acid, S-(phenylmethyl) ester) Related Products
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