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Molecule
(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
Identifiers
CAS Registry Number
31001-77-1
SMILES
CO[Si](C)(CCCS)OC
InChI Key
IKYAJDOSWUATPI-UHFFFAOYSA-N
InChI
InChI=1S/C6H16O2SSi/c1-7-10(3,8-2)6-4-5-9/h9H,4-6H2,1-3H3
Names and Synonyms
- (3-Mercaptopropyl)Methyldimethoxysilane Synonym
- 1-Propanethiol, 3-(dimethoxymethylsilyl)- Synonym
- 3-(Dimethoxymethylsilyl)-1-propanethiol Synonym
- (3-Mercaptopropyl)methyldimethoxysilane Synonym
- (γ-Mercaptopropyl)dimethoxymethylsilane Synonym
- Dimethoxy(γ-mercaptopropyl)methylsilane Synonym
- Dimethoxymethyl(3-mercaptopropyl)silane Synonym
- (γ-Mercaptopropyl)methyldimethoxysilane Synonym
- Methyl(3-mercaptopropyl)dimethoxysilane Synonym
- KBM 802 Synonym
- (3-Mercaptopropyl)dimethoxymethylsilane Synonym
- AY 43-062 Synonym
- Dimethoxy(3-mercaptopropyl)methylsilane Synonym
- Dimethoxymercaptopropylmethylsilane Synonym
- KBE 802 Synonym
- SiSiB PC 2320 Synonym
- KEM 802 Synonym
- KH 970 Synonym
- DB 591 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.35 g/mol | CAS Common Chemistry |
| 180.345 g/mol | RDKit | |
| 180.338 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1 g/cm3 | 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 |
| 1.6711 | RDKit | |
| Molar Refractivity | 48.91300000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.064027282 g/mol | RDKit |
| Boiling Point | 96 °C @ 30 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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100
80
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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 = 180.35 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
