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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
Names and Synonyms:
Molinate
S-Ethyl hexahydroazepine-1-carbothioate
Ordram
1H-Azepine-1-carbothioic acid, hexahydro-, S-ethyl ester
R 4572
S-Ethyl hexahydro-1H-azepine-1-carbothioate
Ethyl 1-hexamethyleneiminecarbothiolate
Hydram
Molinate
Stauffer R 4572
Yalan
Jalan
S-Ethyl N,N-hexamethylenethiocarbamate
Yulan
Felan
SC 9908
(Azepan-1-yl)(ethylsulfanyl)methanone
Identifiers:
SMILES:
CCSC(=O)N1CCCCCC1
InChI:
InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
Key Properties
Boiling Point
136.5 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.06 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.31 g/mol | CAS Common Chemistry |
| 187.30799999999994 g/mol | RDKit | |
| 187.103085164 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.063 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 136.5 °C @ Press: 10 Torr | 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 |
| LogP | 2.735500000000001 | RDKit |
| Molar Refractivity | 53.56900000000003 | RDKit |
