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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
Names and Synonyms:
N-Butyl-1,2-Benzisothiazolin-3-One
1,2-Benzisothiazol-3(2H)-one, 2-butyl-
1,2-Benzisothiazolin-3-one, 2-butyl-
2-Butyl-1,2-benzisothiazol-3(2H)-one
Densil DN
N-Butylbenzisothiazolin-3-one
Vanquish 100
Proxel XL 2S
2-Butyl-2,3-dihydrobenzisothiazol-3-one
N-Butyl-1,2-benzisothiazolin-3-one
BBIT
N-n-Butyl-1,2-benzisothiazolin-3-one
2-Butylbenzo[d]isothiazol-3(2H)-one
2-n-Butylbenzisothiazolin-3-one
2-Butyl-1,2-benzisothiazolin-3-one
Identifiers:
SMILES:
CCCCn1sc2ccccc2c1=O
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
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 | 207.30 g/mol | CAS Common Chemistry |
| 207.298 g/mol | RDKit | |
| 207.071785036 g/mol | RDKit | |
| 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 |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.0 Ų | RDKit |
| LogP | 2.863100000000001 | RDKit |
| Molar Refractivity | 60.99300000000002 | RDKit |
