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Molecule
Isopropyl Β-D-1-Thiogalactopyranoside
CAS: 367-93-1 · C9H18O5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 367-93-1
- Molecular Formula
- C9H18O5S
- Molecular Mass
- 238.31 g/mol
Identifiers
CAS Registry Number
367-93-1
SMILES
CC(C)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key
BPHPUYQFMNQIOC-NXRLNHOXSA-N
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
Names and Synonyms
- Isopropyl Β-D-1-Thiogalactopyranoside Common Name
- β-D-Galactopyranoside, 1-methylethyl 1-thio- Synonym
- Galactopyranoside, isopropyl 1-thio-, β-D- Synonym
- Galactopyranoside, isopropyl 1-thio- Synonym
- 1-Methylethyl 1-thio-β-D-galactopyranoside Synonym
- IPTG Synonym
- Isopropyl β-D-thiogalactopyranoside Synonym
- Isopropyl β-thiogalactopyranoside Synonym
- Thioisopropyl β-D-galactopyranoside Synonym
- Isopropyl thio-β-D-galactoside Synonym
- Isopropyl 1-thio-β-D-galactoside Synonym
- Isopropyl β-thiogalactoside Synonym
- Isopropyl thio-β-D-galactopyranoside Synonym
- Isopropyl 1-thio-β-D-galactopyranoside Synonym
- Isopropyl-β-D-1-thiogalactopyranoside Synonym
- 1: PN: CN105175524 PAGE: 2 claimed sequence Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.31 g/mol | CAS Common Chemistry |
| 238.305 g/mol | RDKit | |
| 238.298 g/mol | chempirical lib | |
| 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 |
| 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 |
| -1.0721 | RDKit | |
| Molar Refractivity | 56.49420000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 238.087494676 g/mol | RDKit |
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
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 238.31 g/mol. Edit any field — others recompute live.
