Cas no 104605-16-5 (Ethyl 3-isothiocyanatopyrrolidine-1-carboxylate)
104605-16-5 structure
Product Name:Ethyl 3-isothiocyanatopyrrolidine-1-carboxylate
CAS No:104605-16-5
MF:C8H12N2O2S
MW:200.258080482483
CID:1145420
PubChem ID:14575268
Update Time:2025-04-20
Ethyl 3-isothiocyanatopyrrolidine-1-carboxylate Chemical and Physical Properties
Names and Identifiers
-
- Ethyl 3-isothiocyanatopyrrolidine-1-carboxylate
- ethyl 3-isothiocyanato-1-pyrrolidinecarboxylate
- DTXSID30561851
- IVCBAYRIQVTSSJ-UHFFFAOYSA-N
- SCHEMBL9535336
- 104605-16-5
-
- Inchi： 1S/C8H12N2O2S/c1-2-12-8(11)10-4-3-7(5-10)9-6-13/h7H,2-5H2,1H3
- InChI Key： IVCBAYRIQVTSSJ-UHFFFAOYSA-N
- SMILES： S=C=NC1CN(C(=O)OCC)CC1
Computed Properties
- Exact Mass: 200.06206
- Monoisotopic Mass: 200.06194880g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 3
- Complexity: 238
- 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
- XLogP3: 2
- Topological Polar Surface Area: 74?2
Experimental Properties
- PSA: 41.9
Ethyl 3-isothiocyanatopyrrolidine-1-carboxylate Related Literature
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Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Albertus D. Handoko,Khoong Hong Khoo,Teck Leong Tan,Hongmei Jin,Zhi Wei Seh J. Mater. Chem. A, 2018,6, 21885-21890
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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