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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 Weight:
130.197 g/mol
Names and Synonyms:
Methylene Bis(Thiocyanate)
WT 307B
NSC 40464
MBT
Metasol T 10
Nalco 5793
Basiment 540
Dithiocyanomethane
Bis(thiocyanato)methane
Nalco D 2303
Busan 110
Antiblu 3738
Antiblu 3737
Slimicide MC
Kilstain
V 709
Proxel MB
Nalfloc N 206
Methylenedirhodanide
Methylene thiocyanate
Methylene dithiocyanate
Methylene bis(thiocyanate)
Thiocyanic acid, methylene ester
Thiocyanic acid, C,C′-methylene ester
Identifiers:
SMILES:
N#CSCSC#N
InChI:
InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 130.20 g/mol | Legacy Database |
| cas-canonical-smile | N#CSCSC#N None | Legacy Database |
| cas-inchi | InChI=1S/C3H2N2S2/c4-1-6-3-7-2-5/h3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JWZXKXIUSSIAMR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105-107 °C None | Legacy Database |
| cas-name | Methylene bis(thiocyanate) None | Legacy Database |
| LogP | 1.37246 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.197 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 129.965940064 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 47.58 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.275 | RDKit |
