Back to Search
Molecule
N-Butyl-1,2-Benzisothiazolin-3-One
CAS: 4299-07-4 · C11H13NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4299-07-4
- Molecular Formula
- C11H13NOS
- Molecular Mass
- 207.30 g/mol
Identifiers
CAS Registry Number
4299-07-4
SMILES
CCCCn1sc2ccccc2c1=O
InChI Key
LUYIHWDYPAZCNN-UHFFFAOYSA-N
InChI
InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3
Names and Synonyms
- N-Butyl-1,2-Benzisothiazolin-3-One Synonym
- 1,2-Benzisothiazol-3(2H)-one, 2-butyl- Synonym
- 1,2-Benzisothiazolin-3-one, 2-butyl- Synonym
- 2-Butyl-1,2-benzisothiazol-3(2H)-one Synonym
- Densil DN Synonym
- N-Butylbenzisothiazolin-3-one Synonym
- Vanquish 100 Synonym
- Proxel XL 2S Synonym
- 2-Butyl-2,3-dihydrobenzisothiazol-3-one Synonym
- N-Butyl-1,2-benzisothiazolin-3-one Synonym
- BBIT Synonym
- N-n-Butyl-1,2-benzisothiazolin-3-one Synonym
- 2-Butylbenzo[d]isothiazol-3(2H)-one Synonym
- 2-n-Butylbenzisothiazolin-3-one Synonym
- 2-Butyl-1,2-benzisothiazolin-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.30 g/mol | CAS Common Chemistry |
| 207.298 g/mol | RDKit | |
| 208.176 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2SN1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LUYIHWDYPAZCNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Butyl-1,2-benzisothiazolin-3-one | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| 20.08 Ų | chempirical lib | |
| LogP | 2.863100000000001 | RDKit |
| 2.8631 | RDKit | |
| Molar Refractivity | 60.99300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 207.071785036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.30 g/mol. Edit any field — others recompute live.
