Back to Search
Molecule
2-Amino-6-Benzothiazolyl Thiocyanate
CAS: 7170-77-6 · C8H5N3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7170-77-6
- Molecular Formula
- C8H5N3S2
- Molecular Mass
- 207.28 g/mol
Identifiers
CAS Registry Number
7170-77-6
SMILES
N#CSc1ccc2[nH]c(=N)sc2c1
InChI Key
FVNSRFMQXKMHTQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11)
Names and Synonyms
- 2-Amino-6-Benzothiazolyl Thiocyanate Synonym
- Thiocyanic acid, 2-amino-6-benzothiazolyl ester Synonym
- 2-Amino-6-benzothiazolyl thiocyanate Synonym
- 2-Amino-6-thiocyanatobenzothiazole Synonym
- NSC 327380 Synonym
- 2-Amino-6-thiocyanato-1,3-benzothiazole Synonym
- [(2-Amino-1,3-benzothiazol-6-yl)sulfanyl]formonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.28 g/mol | CAS Common Chemistry |
| 207.28300000000002 g/mol | RDKit | |
| 207.283 g/mol | RDKit | |
| 210.047 g/mol | chempirical lib | |
| Canonical SMILES | N#CSC=1C=CC=2N=C(SC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C8H5N3S2/c9-4-12-5-1-2-6-7(3-5)13-8(10)11-6/h1-3H,(H2,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FVNSRFMQXKMHTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198 °C | CAS Common Chemistry |
| Name | 2-Amino-6-benzothiazolyl thiocyanate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.43 Ų | RDKit |
| LogP | 2.28205 | RDKit |
| 2.282 | RDKit | |
| Molar Refractivity | 53.500400000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.99248916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 207.28 g/mol. Edit any field — others recompute live.
