Back to Search
Molecule
Molinate
CAS: 2212-67-1 · C9H17NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2212-67-1
- Molecular Formula
- C9H17NOS
- Molecular Mass
- 187.31 g/mol
Identifiers
CAS Registry Number
2212-67-1
SMILES
CCSC(=O)N1CCCCCC1
InChI Key
DEDOPGXGGQYYMW-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
Names and Synonyms
- Molinate Common Name
- S-Ethyl hexahydroazepine-1-carbothioate Synonym
- Ordram Synonym
- 1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester Synonym
- R 4572 Synonym
- S-Ethyl hexahydro-1H-azepine-1-carbothioate Synonym
- Ethyl 1-hexamethyleneiminecarbothiolate Synonym
- Hydram Synonym
- Molinate Synonym
- Stauffer R 4572 Synonym
- Yalan Synonym
- Jalan Synonym
- S-Ethyl N,N-hexamethylenethiocarbamate Synonym
- Yulan Synonym
- Felan Synonym
- SC 9908 Synonym
- (Azepan-1-yl)(ethylsulfanyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.31 g/mol | CAS Common Chemistry |
| 187.30799999999994 g/mol | RDKit | |
| 187.308 g/mol | RDKit | |
| 187.301 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(SCC)N1CCCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DEDOPGXGGQYYMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Molinate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| LogP | 2.735500000000001 | RDKit |
| 2.7355 | RDKit | |
| Molar Refractivity | 53.56900000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 187.103085164 g/mol | RDKit |
| Boiling Point | 136.5 °C @ 10 Torr | CAS Common Chemistry |
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
Convert
Quick conversion
MW = 187.31 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
