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Molecule
Thiodicarb
CAS: 59669-26-0 · C10H18N4O4S3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 59669-26-0
- Molecular Formula
- C10H18N4O4S3
- Molecular Mass
- 354.48 g/mol
Identifiers
CAS Registry Number
59669-26-0
SMILES
CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC
InChI Key
XDOTVMNBCQVZKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3
Names and Synonyms
- Thiodicarb Synonym
- 6-Oxa-3,9-dithia-2,4,7-triazadec-7-enoic acid, 2,4,8-trimethyl-5-oxo-, [1-(methylthio)ethylidene]azanyl ester Synonym
- Ethanimidothioic acid, N,N′-[thiobis[(methylimino)carbonyloxy]]bis-, dimethyl ester Synonym
- UC 51762 Synonym
- Bismethomyl thioether Synonym
- Larvin Synonym
- Thiodicarb Synonym
- Lepicron Synonym
- CGA 45156 Synonym
- Dicarbasulf Synonym
- Semevin Synonym
- Liushuanwei Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.48 g/mol | CAS Common Chemistry |
| 354.4790000000001 g/mol | RDKit | |
| 354.479 g/mol | RDKit | |
| 354.458 g/mol | chempirical lib | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.44 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(ON=C(SC)C)N(SN(C(=O)ON=C(SC)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18N4O4S3/c1-7(19-5)11-17-9(15)13(3)21-14(4)10(16)18-12-8(2)20-6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XDOTVMNBCQVZKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173 °C | CAS Common Chemistry |
| Name | Thiodicarb | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.8 Ų | RDKit |
| LogP | 3.079200000000002 | RDKit |
| 3.0792 | RDKit | |
| Molar Refractivity | 89.32700000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 354.04901805599997 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
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MW = 354.48 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
