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Cyclohexylthiophthalimide
CAS: 17796-82-6 | C14H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17796-82-6
Molecular Formula:
C14H15NO2S
Molecular Mass:
261.35 g/mol
Names and Synonyms:
Cyclohexylthiophthalimide
1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)-
Phthalimide, N-(cyclohexylthio)-
2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione
N-(Cyclohexylthio)phthalimide
Santogard PVI
N-Cyclohexylsulfenylphthalimide
Santogard PVI-DS
Duslin P
Vulkalent G
Retarder CTP
Accitard RE
Duslin PP
Rhenogran CPT 80
CTP
CTP (chinese inhibitor)
2-(Cyclohexylthio)isoindoline-1,3-dione
PVI
Anscorch CTP
Vulkalent P
Pilgard PVI
CTP-PVI
2-Cyclohexylsulfanylisoindole-1,3-dione
2-(Cyclohexylsulfanyl)-2,3-dihydro-1H-isoindole-1,3-dione
SF 205
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)N1SC1CCCCC1
InChI:
InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2
Key Properties
Melting Point
93-94 °C
CAS Common Chemistry
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 | 261.35 g/mol | CAS Common Chemistry |
| 261.34599999999995 g/mol | RDKit | |
| 261.08234972 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Cyclohexylthiophthalimide | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)N1SC3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15NO2S/c16-13-11-8-4-5-9-12(11)14(17)15(13)18-10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UEZWYKZHXASYJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 2-(Cyclohexylthio)-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Cyclohexylthiophthalimide | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.38 Ų | RDKit |
| LogP | 3.2635000000000023 | RDKit |
| Molar Refractivity | 71.40600000000003 | RDKit |
