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Cevimeline
CAS: 107233-08-9 | C10H17NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107233-08-9
Molecular Formula:
C10H17NOS
Molecular Mass:
199.32 g/mol
Names and Synonyms:
Cevimeline
Spiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane], 2′-methyl-, (2′R,3R)-rel-
Spiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane], 2′-methyl-, cis-
rel-(2′R,3R)-2′-Methylspiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane]
(±)-cis-2-Methylspiro[1,3-oxathiolane-5,3′-quinuclidine]
Cevimeline
cis-2-Methylspiro[1,3-oxathiolane-5,3′-quinuclidine]
Identifiers:
SMILES:
C[C@H]1O[C@]2(CS1)CN1CCC2CC1
InChI:
InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/s2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.32 g/mol | CAS Common Chemistry |
| 199.31899999999993 g/mol | RDKit | |
| 199.103085164 g/mol | RDKit | |
| Canonical SMILES | O1C(SCC12CN3CCC2CC3)C | CAS Common Chemistry |
| InChI | InChI=1/C10H17NOS/c1-8-12-10(7-13-8)6-11-4-2-9(10)3-5-11/h8-9H,2-7H2,1H3/t8-,10-/s2 | CAS Common Chemistry |
| InChI Key | InChIKey=WUTYZMFRCNBCHQ-CSEYRULYNA-N | CAS Common Chemistry |
| Name | Cevimeline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| LogP | 1.5602 | RDKit |
| Molar Refractivity | 54.900000000000034 | RDKit |
