tert-Butanethiol
Chemical Information
Tert-butyl mercaptan is a foul-smelling organosulfur compound which is a colorless, clear liquid at ambient temperatures. It is primarily used as an odorant for natural gas, and it has an odor threshold of less than 0.33 ppb. Non-toxic at the very low concentrations used in natural gas, but the smell can cause nausea at concentrations as low as 2-3 ppm. The pure chemical is highly flammable and may cause skin and eye irritation upon direct exposure.
| CAS Number | 75-66-1 |
| PubChem CID | 6387 |
| IUPAC Name | 2-methylpropane-2-thiol |
| Molecular Formula | C4H10S |
| Molecular Weight | 90.19 |
| XLogP | 1.5 |
| Topological Polar Surface Area | 1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Complexity | 25 |
| Property | Value |
|---|---|
| Molecular Weight | 90.19 |
| XLogP3 | 1.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Exact Mass | 90.05032149 |
| Monoisotopic Mass | 90.05032149 |
| Topological Polar Surface Area | 1 Ų |
| Heavy Atom Count | 5 |
| Formal Charge | 0 |
| Complexity | 25.1 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
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