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Methylene Bis(Thiocyanate)
CAS: 6317-18-6 | C3H2N2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6317-18-6
Molecular Formula:
C3H2N2S2
Molecular Mass:
130.20 g/mol
Names and Synonyms:
Methylene Bis(Thiocyanate)
Thiocyanic acid, C,C′-methylene ester
Thiocyanic acid, methylene ester
Methylene bis(thiocyanate)
Methylene dithiocyanate
Methylene thiocyanate
Methylenedirhodanide
Nalfloc N 206
Proxel MB
V 709
Kilstain
Slimicide MC
Antiblu 3737
Antiblu 3738
Busan 110
Nalco D 2303
Bis(thiocyanato)methane
Dithiocyanomethane
Basiment 540
Nalco 5793
Metasol T 10
MBT
NSC 40464
WT 307B
Identifiers:
SMILES:
N#CSCSC#N
InChI:
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2
Key Properties
Melting Point
105-107 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.20 g/mol | CAS Common Chemistry |
| 130.197 g/mol | RDKit | |
| 129.965940064 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 31.275 | RDKit |
