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Molecule
Sm 9018
CAS: 129273-38-7 · C23H31ClN4O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 129273-38-7
- Molecular Formula
- C23H31ClN4O2S
- Molecular Mass
- 463.05 g/mol
Identifiers
CAS Registry Number
129273-38-7
SMILES
Cl.O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1
InChI Key
HIZFAPMOZFYELI-GNXQHMNLNA-N
InChI
InChI=1/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+;
Names and Synonyms
- Sm 9018 Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, hydrochloride (1:1), (3aR,7aS)-rel- Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, monohydrochloride, cis- Synonym
- 1H-Isoindole-1,3(2H)-dione, 2-[4-[4-(1,2-benzisothiazol-3-yl)-1-piperazinyl]butyl]hexahydro-, monohydrochloride, (3aR,7aS)-rel- Synonym
- SM 9018 Synonym
- Perospirone hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.05 g/mol | CAS Common Chemistry |
| 463.0470000000002 g/mol | RDKit | |
| 463.047 g/mol | RDKit | |
| 464.93 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N(C(=O)C2CCCCC12)CCCCN3CCN(C4=NSC=5C=CC=CC54)CC3 | CAS Common Chemistry |
| InChI | InChI=1/C23H30N4O2S.ClH/c28-22-17-7-1-2-8-18(17)23(29)27(22)12-6-5-11-25-13-15-26(16-14-25)21-19-9-3-4-10-20(19)30-24-21;/h3-4,9-10,17-18H,1-2,5-8,11-16H2;1H/t17-,18+; | CAS Common Chemistry |
| InChI Key | InChIKey=HIZFAPMOZFYELI-GNXQHMNLNA-N | CAS Common Chemistry |
| Name | SM 9018 | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.75000000000001 Ų | RDKit |
| 56.75 Ų | RDKit | |
| 55.53 Ų | chempirical lib | |
| LogP | 3.795500000000003 | RDKit |
| 3.7955 | RDKit | |
| Molar Refractivity | 126.92300000000004 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 5 | RDKit |
| Fraction Csp3 | 0.6087 | RDKit |
| Exact Mass | 462.18562491200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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.
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MW = 463.05 g/mol. Edit any field — others recompute live.
