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Molecule
Methylene Bis(Thiocyanate)
CAS: 6317-18-6 · C3H2N2S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6317-18-6
- Molecular Formula
- C3H2N2S2
- Molecular Mass
- 130.20 g/mol
Identifiers
CAS Registry Number
6317-18-6
SMILES
N#CSCSC#N
InChI Key
JWZXKXIUSSIAMR-UHFFFAOYSA-N
InChI
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2
Names and Synonyms
- Methylene Bis(Thiocyanate) Common Name
- Thiocyanic acid, C,C′-methylene ester Synonym
- Thiocyanic acid, methylene ester Synonym
- Methylene bis(thiocyanate) Synonym
- Methylene dithiocyanate Synonym
- Methylene thiocyanate Synonym
- Methylenedirhodanide Synonym
- Nalfloc N 206 Synonym
- Proxel MB Synonym
- V 709 Synonym
- Kilstain Synonym
- Slimicide MC Synonym
- Antiblu 3737 Synonym
- Antiblu 3738 Synonym
- Busan 110 Synonym
- Nalco D 2303 Synonym
- Bis(thiocyanato)methane Synonym
- Dithiocyanomethane Synonym
- Basiment 540 Synonym
- Nalco 5793 Synonym
- Metasol T 10 Synonym
- MBT Synonym
- NSC 40464 Synonym
- WT 307B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.20 g/mol | CAS Common Chemistry |
| 130.197 g/mol | RDKit | |
| 130.183 g/mol | chempirical lib | |
| Canonical SMILES | N#CSCSC#N | CAS Common Chemistry |
| InChI | InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JWZXKXIUSSIAMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-107 °C | CAS Common Chemistry |
| Name | Methylene bis(thiocyanate) | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.37246 | RDKit |
| 1.3725 | RDKit | |
| Molar Refractivity | 31.275 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 129.965940064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 130.20 g/mol. Edit any field — others recompute live.
