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Molecule
3-Piperazin-1-Yl-Benzo[D]Isothiazole Hydrochloride
CAS: 87691-88-1 · C11H14ClN3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87691-88-1
- Molecular Formula
- C11H14ClN3S
- Molecular Mass
- 255.77 g/mol
Identifiers
CAS Registry Number
87691-88-1
SMILES
Cl.c1ccc2c(N3CCNCC3)nsc2c1
InChI Key
DOQLJTKEUIJSKK-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H
Names and Synonyms
- 3-Piperazin-1-Yl-Benzo[D]Isothiazole Hydrochloride Systematic Name
- 1,2-Benzisothiazole, 3-(1-piperazinyl)-, hydrochloride (1:1) Synonym
- 1,2-Benzisothiazole, 3-(1-piperazinyl)-, monohydrochloride Synonym
- 4-(1,2-Benzisothiazol-3-yl)piperazine hydrochloride Synonym
- 3-Piperazinyl-1,2-benzisothiazole hydrochloride Synonym
- 3-(1-Piperazinyl)-1,2-benzisothiazole monohydrochloride Synonym
- 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.77 g/mol | CAS Common Chemistry |
| 255.774 g/mol | RDKit | |
| 257.657 g/mol | chempirical lib | |
| Canonical SMILES | Cl.N=1SC=2C=CC=CC2C1N3CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N3S.ClH/c1-2-4-10-9(3-1)11(13-15-10)14-7-5-12-6-8-14;/h1-4,12H,5-8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=DOQLJTKEUIJSKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Piperazin-1-yl-benzo[d]isothiazole hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.16 Ų | RDKit |
| 27.4 Ų | chempirical lib | |
| LogP | 2.1277 | RDKit |
| 2.26 | chempirical lib | |
| Molar Refractivity | 71.95070000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 255.05969612799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 255.77 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14ClN3S.
