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Molecule
Carbosulfan
CAS: 55285-14-8 · C20H32N2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 55285-14-8
- Molecular Formula
- C20H32N2O3S
- Molecular Mass
- 380.55 g/mol
Identifiers
CAS Registry Number
55285-14-8
SMILES
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
InChI Key
JLQUFIHWVLZVTJ-UHFFFAOYSA-N
InChI
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3
Names and Synonyms
- Carbosulfan Common Name
- Carbamic acid, N-[(dibutylamino)thio]-N-methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester Synonym
- Carbamic acid, [(dibutylamino)thio]methyl-, 2,3-dihydro-2,2-dimethyl-7-benzofuranyl ester Synonym
- DBSC Synonym
- FMC 35001 Synonym
- Posse Synonym
- Carbosulfan Synonym
- Advantage Synonym
- Marshal Synonym
- Marshal 25ST Synonym
- Marshal 25EC Synonym
- Versal Synonym
- Zaprawa Marshal Synonym
- Dingliukebaiwei Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 380.55 g/mol | CAS Common Chemistry |
| 380.55400000000014 g/mol | RDKit | |
| 380.554 g/mol | RDKit | |
| 380.547 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Carbosulfan | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1=CC=CC2=C1OC(C)(C)C2)N(SN(CCCC)CCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLQUFIHWVLZVTJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Carbosulfan | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.010000000000005 Ų | RDKit |
| 42.01 Ų | RDKit | |
| LogP | 5.296100000000005 | RDKit |
| 5.2961 | RDKit | |
| 5.2 | chempirical lib | |
| Molar Refractivity | 107.62000000000008 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.65 | RDKit |
| Exact Mass | 380.213363884 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 = 380.55 g/mol. Edit any field — others recompute live.
