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Molecule
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
Identifiers
CAS Registry Number
3698-89-3
SMILES
CCCCCCCCCCCCSC
InChI Key
KJWHJDGMOQJLGF-UHFFFAOYSA-N
InChI
InChI=1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
Names and Synonyms
- 1-(Methylthio)Dodecane Systematic Name
- Dodecane, 1-(methylthio)- Synonym
- Sulfide, dodecyl methyl Synonym
- 1-(Methylthio)dodecane Synonym
- Dodecyl methyl sulphide Synonym
- Methyl lauryl sulfide Synonym
- Dodecyl methyl sulfide Synonym
- 2-Thiatetradecane Synonym
- 1-Methylthiododecane Synonym
- NSC 87889 Synonym
- n-Dodecyl methyl sulfide Synonym
- Methyl dodecyl sulfide Synonym
- 1-Methylsulfanyldodecane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.43 g/mol | CAS Common Chemistry |
| 216.43399999999997 g/mol | RDKit | |
| 216.434 g/mol | RDKit | |
| 216.427 g/mol | chempirical lib | |
| 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 |
| 5.2703 | RDKit | |
| Molar Refractivity | 70.22600000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 216.191171896 g/mol | RDKit |
| Boiling Point | 135 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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
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MW = 216.43 g/mol. Edit any field — others recompute live.
