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(3-Mercaptopropyl)Methyldimethoxysilane
CAS: 31001-77-1 | C6H16O2SSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31001-77-1
Molecular Formula:
C6H16O2SSi
Molecular Mass:
180.35 g/mol
Names and Synonyms:
(3-Mercaptopropyl)Methyldimethoxysilane
1-Propanethiol, 3-(dimethoxymethylsilyl)-
3-(Dimethoxymethylsilyl)-1-propanethiol
(3-Mercaptopropyl)methyldimethoxysilane
(γ-Mercaptopropyl)dimethoxymethylsilane
Dimethoxy(γ-mercaptopropyl)methylsilane
Dimethoxymethyl(3-mercaptopropyl)silane
(γ-Mercaptopropyl)methyldimethoxysilane
Methyl(3-mercaptopropyl)dimethoxysilane
KBM 802
(3-Mercaptopropyl)dimethoxymethylsilane
AY 43-062
Dimethoxy(3-mercaptopropyl)methylsilane
Dimethoxymercaptopropylmethylsilane
KBE 802
SiSiB PC 2320
KEM 802
KH 970
DB 591
Identifiers:
SMILES:
CO[Si](C)(CCCS)OC
InChI:
InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3
Key Properties
Boiling Point
96 °C @ Press: 30 Torr
CAS Common Chemistry
Density
1.00 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 | 180.35 g/mol | CAS Common Chemistry |
| 180.345 g/mol | RDKit | |
| 180.064027282 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 96 °C @ Press: 30 Torr | CAS Common Chemistry |
| Canonical SMILES | SCCC[Si](OC)(OC)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKYAJDOSWUATPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (3-Mercaptopropyl)methyldimethoxysilane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.6710999999999998 | RDKit |
| Molar Refractivity | 48.91300000000003 | RDKit |
