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Molecule
Pentyl Isothiocyanate
CAS: 629-12-9 · C6H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 629-12-9
- Molecular Formula
- C6H11NS
- Molecular Mass
- 129.23 g/mol
Identifiers
CAS Registry Number
629-12-9
SMILES
CCCCCN=C=S
InChI Key
SGHJUJBYMSVAJY-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3
Names and Synonyms
- Pentyl Isothiocyanate Synonym
- Pentane, 1-isothiocyanato- Synonym
- Isothiocyanic acid, pentyl ester Synonym
- 1-Isothiocyanatopentane Synonym
- Pentyl isothiocyanate Synonym
- n-Pentyl isothiocyanate Synonym
- Amyl isothiocyanate Synonym
- 1-Pentyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 129.23 g/mol | CAS Common Chemistry |
| 129.228 g/mol | RDKit | |
| 129.221 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NS/c1-2-3-4-5-7-6-8/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGHJUJBYMSVAJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentyl isothiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 2.2794 | RDKit |
| 2.28 | chempirical lib | |
| Molar Refractivity | 39.41800000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 129.061220352 g/mol | RDKit |
| Boiling Point | 91-94 °C @ 28-30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 129.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NS.
