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Molecule
1,4-Diisothiocyanatobutane
CAS: 4430-51-7 · C6H8N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4430-51-7
- Molecular Formula
- C6H8N2S2
- Molecular Mass
- 172.28 g/mol
Identifiers
CAS Registry Number
4430-51-7
SMILES
S=C=NCCCCN=C=S
InChI Key
RRSISCMPUAGVJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2
Names and Synonyms
- 1,4-Diisothiocyanatobutane Systematic Name
- Butane, 1,4-diisothiocyanato- Synonym
- Isothiocyanic acid, tetramethylene ester Synonym
- 1,4-Diisothiocyanatobutane Synonym
- Tetramethylene diisothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.28 g/mol | CAS Common Chemistry |
| 172.27800000000002 g/mol | RDKit | |
| 172.278 g/mol | RDKit | |
| 172.264 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2107 g/cm3 @ 21.5 °C | CAS Common Chemistry | |
| Canonical SMILES | S=C=NCCCCN=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RRSISCMPUAGVJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Diisothiocyanatobutane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.72 Ų | RDKit |
| LogP | 1.9722 | RDKit |
| 1.98 | chempirical lib | |
| Molar Refractivity | 49.02000000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 172.012890256 g/mol | RDKit |
| Boiling Point | 170 °C @ 11 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 = 172.28 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
