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Molecule
Cevimeline
CAS: 107233-08-9 · C10H17NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107233-08-9
- Molecular Formula
- C10H17NOS
- Molecular Mass
- 199.32 g/mol
Identifiers
CAS Registry Number
107233-08-9
SMILES
C[C@H]1O[C@]2(CS1)CN1CCC2CC1
InChI Key
WUTYZMFRCNBCHQ-CSEYRULYNA-N
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
Names and Synonyms
- Cevimeline Common Name
- Spiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane], 2′-methyl-, (2′R,3R)-rel- Synonym
- Spiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane], 2′-methyl-, cis- Synonym
- rel-(2′R,3R)-2′-Methylspiro[1-azabicyclo[2.2.2]octane-3,5′-[1,3]oxathiolane] Synonym
- (±)-cis-2-Methylspiro[1,3-oxathiolane-5,3′-quinuclidine] Synonym
- Cevimeline Synonym
- cis-2-Methylspiro[1,3-oxathiolane-5,3′-quinuclidine] Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.32 g/mol | CAS Common Chemistry |
| 199.31899999999993 g/mol | RDKit | |
| 199.319 g/mol | RDKit | |
| 199.312 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 199.103085164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 199.32 g/mol. Edit any field — others recompute live.
