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Isopropyl Β-D-1-Thiogalactopyranoside
CAS: 367-93-1 | C9H18O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
367-93-1
Molecular Formula:
C9H18O5S
Molecular Mass:
238.31 g/mol
Names and Synonyms:
Isopropyl Β-D-1-Thiogalactopyranoside
β-D-Galactopyranoside, 1-methylethyl 1-thio-
Galactopyranoside, isopropyl 1-thio-, β-D-
Galactopyranoside, isopropyl 1-thio-
1-Methylethyl 1-thio-β-D-galactopyranoside
IPTG
Isopropyl β-D-thiogalactopyranoside
Isopropyl β-thiogalactopyranoside
Thioisopropyl β-D-galactopyranoside
Isopropyl thio-β-D-galactoside
Isopropyl 1-thio-β-D-galactoside
Isopropyl β-thiogalactoside
Isopropyl thio-β-D-galactopyranoside
Isopropyl 1-thio-β-D-galactopyranoside
Isopropyl-β-D-1-thiogalactopyranoside
1: PN: CN105175524 PAGE: 2 claimed sequence
Identifiers:
SMILES:
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1
Key Properties
Melting Point
121 °C
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 | 238.31 g/mol | CAS Common Chemistry |
| 238.305 g/mol | RDKit | |
| 238.087494676 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropyl_%CE%B2-D-1-thiogalactopyranoside | CAS Common Chemistry |
| Canonical SMILES | OCC1OC(SC(C)C)C(O)C(O)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O5S/c1-4(2)15-9-8(13)7(12)6(11)5(3-10)14-9/h4-13H,3H2,1-2H3/t5-,6+,7+,8-,9+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BPHPUYQFMNQIOC-NXRLNHOXSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | Isopropyl β-D-thiogalactopyranoside | CAS Common Chemistry |
| Isopropyl β-D-1-thiogalactopyranoside | CAS Common Chemistry | |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 90.15 Ų | RDKit |
| LogP | -1.0721000000000003 | RDKit |
| Molar Refractivity | 56.49420000000004 | RDKit |
