Back to Search
Molecule
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 Mass
- 114.21 g/mol
Identifiers
CAS Registry Number
286-28-2
SMILES
C1CCC2SC2C1
InChI Key
PQWJNIJNYRPOAA-UHFFFAOYSA-N
InChI
InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2
Names and Synonyms
- 7-Thiabicyclo[4.1.0]Heptane Systematic Name
- 7-Thiabicyclo[4.1.0]heptane Synonym
- Cyclohexane, 1,2-epithio- Synonym
- 1,2-Cyclohexylene sulfide Synonym
- Cyclohexene episulfide Synonym
- Cyclohexene, sulfide Synonym
- NSC 59716 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.21 g/mol | CAS Common Chemistry |
| 114.213 g/mol | RDKit | |
| 114.206 g/mol | chempirical lib | |
| Canonical SMILES | S1C2CCCCC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H10S/c1-2-4-6-5(3-1)7-6/h5-6H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQWJNIJNYRPOAA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Thiabicyclo[4.1.0]heptane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.0444 | RDKit |
| Molar Refractivity | 33.63499999999999 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.05032132 g/mol | RDKit |
| Boiling Point | 67-68 °C @ 16 Torr | CAS Common Chemistry |
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 = 114.21 g/mol. Edit any field — others recompute live.
