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3-(Methylthio)-1-Hexanol
CAS: 51755-66-9 | C7H16OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51755-66-9
Molecular Formula:
C7H16OS
Molecular Weight:
148.271 g/mol
Names and Synonyms:
3-(Methylthio)-1-Hexanol
3-Methylsulfanylhexan-1-ol
3-(Methylthio)hexanol
3-(Methylthio)-1-hexanol
1-Hexanol, 3-(methylthio)-
Identifiers:
SMILES:
CCCC(CCO)SC
InChI:
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.27 g/mol | Legacy Database |
| cas-canonical-smile | OCCC(SC)CCC None | Legacy Database |
| cas-inchi | InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JSASXSHMJYRPCM-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylthio)-1-hexanol None | Legacy Database |
| LogP | 1.9004999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.271 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.092186132 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.913800000000016 | RDKit |
