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Molecule
Thiocyanic Acid, Butyl Ester
CAS: 628-83-1 · C5H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-83-1
- Molecular Formula
- C5H9NS
- Molecular Mass
- 115.20 g/mol
Identifiers
CAS Registry Number
628-83-1
SMILES
CCCCSC#N
InChI Key
HXNXAEYAXNPLHJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3
Names and Synonyms
- Thiocyanic Acid, Butyl Ester Synonym
- Thiocyanic acid, butyl ester Synonym
- Butane, 1-thiocyanato- Synonym
- Butyl thiocyanate Synonym
- 1-Thiocyanobutane Synonym
- n-Butyl thiocyanate Synonym
- NSC 1478 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.20 g/mol | CAS Common Chemistry |
| 115.201 g/mol | RDKit | |
| 115.194 g/mol | chempirical lib | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9563 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 186 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H9NS/c1-2-3-4-7-5-6/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HXNXAEYAXNPLHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Thiocyanic acid, butyl ester | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.00078 | RDKit |
| 2.0008 | RDKit | |
| 1.89 | chempirical lib | |
| Molar Refractivity | 32.97899999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 115.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 115.20 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9NS.
