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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 Weight:
238.36200000000002 g/mol
Names and Synonyms:
Tcmtb
Thiocyanic acid, (2-benzothiazolylthio)methyl ester
2-[(Thiocyanatomethyl)thio]benzothiazole
Busan 72
2-(Thiocyanomethylthio)benzothiazole
Busan 15
TCMTB
Busan 72A
KVK 733059
Busan 30I
Busan 30-1
Busan 30
Ichiban
Busan 70
Alentisan
Busan 71
Busan 30A
Benthiazole
Superdavloxan
Busan 1030
Sancelant TMB
2-(Thiocyanatomethylthio)benzo[d]thiazole
Delsan 30
Busan 80
Busan 30L
Nusan
Busan 1118
Busan 30WBA
BN 30
Bulab 6009
Afrotin CRO
Busan 30WB
Ascend
Nu-flow T
Guzafan
Argent 30
Argent
Tolcide 2230
2-(Thiocyanatomethylthio)-1,3-benzothiazole
Fungicide FDE
Acticide WB 300
(2-Benzothiazolylthio)methyl thiocyanate
2-(Thiocyanomethylthio)benzthiazole
Identifiers:
SMILES:
N#CSCSc1nc2ccccc2s1
InChI:
InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2
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 | 238.36 g/mol | Legacy Database |
| density | 1.40 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/TCMTB None | Legacy Database |
| cas-canonical-smile | N#CSCSC1=NC=2C=CC=CC2S1 None | Legacy Database |
| cas-density | 1.4 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=TUBQDCKAWGHZPF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <-10 °C None | Legacy Database |
| cas-name | 2-(Thiocyanomethylthio)benzothiazole None | Legacy Database |
| wikipedia-name | TCMTB None | Legacy Database |
| cas-boiling-point | >120 °C None | Legacy Database |
| LogP | 3.560180000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 238.36200000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 237.969311192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 14 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 36.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 63.54800000000003 | RDKit |
