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Molecule
Tcmtb
CAS: 21564-17-0 · C9H6N2S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21564-17-0
- Molecular Formula
- C9H6N2S3
- Molecular Mass
- 238.36 g/mol
Identifiers
CAS Registry Number
21564-17-0
SMILES
N#CSCSc1nc2ccccc2s1
InChI Key
TUBQDCKAWGHZPF-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
Names and Synonyms
- Tcmtb Synonym
- Thiocyanic acid, (2-benzothiazolylthio)methyl ester Synonym
- 2-[(Thiocyanatomethyl)thio]benzothiazole Synonym
- Busan 72 Synonym
- 2-(Thiocyanomethylthio)benzothiazole Synonym
- Busan 15 Synonym
- TCMTB Synonym
- Busan 72A Synonym
- KVK 733059 Synonym
- Busan 30I Synonym
- Busan 30-1 Synonym
- Busan 30 Synonym
- Ichiban Synonym
- Busan 70 Synonym
- Alentisan Synonym
- Busan 71 Synonym
- Busan 30A Synonym
- Benthiazole Synonym
- Superdavloxan Synonym
- Busan 1030 Synonym
- Sancelant TMB Synonym
- 2-(Thiocyanatomethylthio)benzo[d]thiazole Synonym
- Delsan 30 Synonym
- Busan 80 Synonym
- Busan 30L Synonym
- Nusan Synonym
- Busan 1118 Synonym
- Busan 30WBA Synonym
- BN 30 Synonym
- Bulab 6009 Synonym
- Afrotin CRO Synonym
- Busan 30WB Synonym
- Ascend Synonym
- Nu-flow T Synonym
- Guzafan Synonym
- Argent 30 Synonym
- Argent Synonym
- Tolcide 2230 Synonym
- 2-(Thiocyanatomethylthio)-1,3-benzothiazole Synonym
- Fungicide FDE Synonym
- Acticide WB 300 Synonym
- (2-Benzothiazolylthio)methyl thiocyanate Synonym
- 2-(Thiocyanomethylthio)benzthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.36 g/mol | CAS Common Chemistry |
| 238.36200000000002 g/mol | RDKit | |
| 238.362 g/mol | RDKit | |
| 240.234 g/mol | chempirical lib | |
| Density | 1.40 g/cm³ | CAS Common Chemistry |
| 1.4 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/TCMTB | CAS Common Chemistry |
| Boiling Point | >120 °C | CAS Common Chemistry |
| Canonical SMILES | N#CSCSC1=NC=2C=CC=CC2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=TUBQDCKAWGHZPF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-10 °C | CAS Common Chemistry |
| Name | 2-(Thiocyanomethylthio)benzothiazole | CAS Common Chemistry |
| TCMTB | CAS Common Chemistry | |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 3.560180000000001 | RDKit |
| 3.5602 | RDKit | |
| Molar Refractivity | 63.54800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 237.969311192 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 = 238.36 g/mol; density = 1.400 g/mL. Edit any field — others recompute live.
