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7-Thiabicyclo[4.1.0]Heptane
CAS: 286-28-2 | C6H10S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
286-28-2
Molecular Formula:
C6H10S
Molecular Weight:
114.213 g/mol
Names and Synonyms:
7-Thiabicyclo[4.1.0]Heptane
NSC 59716
Cyclohexene, sulfide
Cyclohexene episulfide
1,2-Cyclohexylene sulfide
Cyclohexane, 1,2-epithio-
7-Thiabicyclo[4.1.0]heptane
Identifiers:
SMILES:
C1CCC2SC2C1
InChI:
InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.213 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.05032132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.0444 | RDKit |
| molecular_mass | 114.21 g/mol | Legacy Database |
| cas-boiling-point | 67-68 °C @ Press: 16 Torr None | Legacy Database |
| cas-canonical-smile | S1C2CCCCC12 None | Legacy Database |
| cas-inchi | InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=PQWJNIJNYRPOAA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 7-Thiabicyclo[4.1.0]heptane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.63499999999999 | RDKit |
