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Molecule
N,N-Dimethylthioformamide
CAS: 758-16-7 · C3H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 758-16-7
- Molecular Formula
- C3H7NS
- Molecular Mass
- 89.16 g/mol
Identifiers
CAS Registry Number
758-16-7
SMILES
CN(C)C=S
InChI Key
SKECXRFZFFAANN-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3
Names and Synonyms
- N,N-Dimethylthioformamide Systematic Name
- Methanethioamide, N,N-dimethyl- Synonym
- Formamide, N,N-dimethylthio- Synonym
- N,N-Dimethylmethanethioamide Synonym
- Dimethylthioformamide Synonym
- N,N-Dimethylthioformamide Synonym
- NSC 402082 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.16 g/mol | CAS Common Chemistry |
| 89.163 g/mol | RDKit | |
| 89.156 g/mol | chempirical lib | |
| Density | 1.05 g/cm³ | CAS Common Chemistry |
| 1.047 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Boiling Point | 96.5-97 °C | CAS Common Chemistry |
| Canonical SMILES | S=CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKECXRFZFFAANN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dimethylthioformamide | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.5052 | RDKit |
| Molar Refractivity | 27.34199999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 89.029920224 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 89.16 g/mol; density = 1.050 g/mL. Edit any field — others recompute live.
