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Molecule
Methiocarb
CAS: 2032-65-7 · C11H15NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2032-65-7
- Molecular Formula
- C11H15NO2S
- Molecular Mass
- 225.31 g/mol
Identifiers
CAS Registry Number
2032-65-7
SMILES
CN=C(O)Oc1cc(C)c(SC)c(C)c1
InChI Key
YFBPRJGDJKVWAH-UHFFFAOYSA-N
InChI
InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)
Names and Synonyms
- Methiocarb Synonym
- Methiocarb Synonym
- Phenol, 3,5-dimethyl-4-(methylthio)-, 1-(N-methylcarbamate) Synonym
- Phenol, 3,5-dimethyl-4-(methylthio)-, methylcarbamate Synonym
- Carbamic acid, methyl-, 4-(methylthio)-3,5-xylyl ester Synonym
- B 37344 Synonym
- BAY 37344 Synonym
- Mesurol Synonym
- 4-Methylthio-3,5-dimethylphenyl methylcarbamate Synonym
- 4-(Methylthio)-3,5-xylyl methylcarbamate Synonym
- Metmercapturon Synonym
- BAY 5024 Synonym
- DCR 736 Synonym
- Mercaptodimethur Synonym
- Mesurol phenol Synonym
- 4-(Methylthio)-3,5-xylyl-N-methylcarbamate Synonym
- SD 9228 Synonym
- 3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate Synonym
- Draza Synonym
- Mesurol 50 Synonym
- Mesurol 500FS Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.31 g/mol | CAS Common Chemistry |
| 225.313 g/mol | RDKit | |
| 225.306 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methiocarb | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=1C=C(C(SC)=C(C1)C)C)NC | CAS Common Chemistry |
| InChI | InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=YFBPRJGDJKVWAH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119 °C | CAS Common Chemistry |
| Name | Methiocarb | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 2.947940000000002 | RDKit |
| 2.9479 | RDKit | |
| Molar Refractivity | 64.31280000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 225.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 225.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H15NO2S.
