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1-(Methylthio)Dodecane
CAS: 3698-89-3 | C13H28S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3698-89-3
Molecular Formula:
C13H28S
Molecular Mass:
216.43 g/mol
Names and Synonyms:
1-(Methylthio)Dodecane
Dodecane, 1-(methylthio)-
Sulfide, dodecyl methyl
1-(Methylthio)dodecane
Dodecyl methyl sulphide
Methyl lauryl sulfide
Dodecyl methyl sulfide
2-Thiatetradecane
1-Methylthiododecane
NSC 87889
n-Dodecyl methyl sulfide
Methyl dodecyl sulfide
1-Methylsulfanyldodecane
Identifiers:
SMILES:
CCCCCCCCCCCCSC
InChI:
InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
Key Properties
Boiling Point
135 °C @ Press: 11 Torr
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 | 216.43 g/mol | CAS Common Chemistry |
| 216.43399999999997 g/mol | RDKit | |
| 216.191171896 g/mol | RDKit | |
| Boiling Point | 135 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | S(C)CCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KJWHJDGMOQJLGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(Methylthio)dodecane | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.270300000000005 | RDKit |
| Molar Refractivity | 70.22600000000006 | RDKit |
