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Molecule
3-Methylthiopropyl Isothiocyanate
CAS: 505-79-3 · C5H9NS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-79-3
- Molecular Formula
- C5H9NS2
- Molecular Mass
- 147.27 g/mol
Identifiers
CAS Registry Number
505-79-3
SMILES
CSCCCN=C=S
InChI Key
LDKSCZJUIURGMW-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3
Names and Synonyms
- 3-Methylthiopropyl Isothiocyanate Synonym
- Propane, 1-isothiocyanato-3-(methylthio)- Synonym
- Isothiocyanic acid, 3-(methylthio)propyl ester Synonym
- 1-Isothiocyanato-3-(methylthio)propane Synonym
- 3-Methylthiopropyl isothiocyanate Synonym
- Iberverin Synonym
- 3-Methylsulfanylpropylisothiocyanate Synonym
- 1-Isothiocyanato-3-(methylsulfanyl)propane Synonym
- 1-Isothiocyanato-3-methylsulfanylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.27 g/mol | CAS Common Chemistry |
| 147.268 g/mol | RDKit | |
| 147.254 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCCCSC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LDKSCZJUIURGMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methylthiopropyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.8423 | RDKit |
| Molar Refractivity | 42.892000000000024 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 147.017641288 g/mol | RDKit |
| Boiling Point | 116 °C @ 9 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
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MW = 147.27 g/mol. Edit any field — others recompute live.
