hexane-3-thiol
Impurity reference standard
- CAS number
- 1633-90-5
- InChIKey
- GFLLSHFWZAVKQJ-UHFFFAOYSA-N
- Molecular formula
- C13H16ClN3O4
- Molecular weight
- 313.74
- Exact mass
- 313.0829 Da
About hexane-3-thiol
hexane-3-thiol is supplied as an analytical reference standard. It is registered under CAS number 1633-90-5.
The compound is characterised by its molecular formula C13H16ClN3O4 and a molecular weight of 313.74, with the two-dimensional structure shown above.
Computed from the structure, the compound has a monoisotopic mass of 313.0829 Da, a calculated LogP of 2.85, a topological polar surface area of 99.07 Ų. It presents 2 hydrogen-bond donors and 4 acceptors. These values are commonly used to anticipate chromatographic retention and to plan ionisation conditions during method development.
Each pack ships with a certificate of analysis together with the supporting analytical data — HNMR, MS and HPLC or GC traces — so the material can be released straight into your own QC workflow.
Available from stock in milligram to gram quantities; larger or custom synthesis requirements are quoted on request.
Calculated properties
Derived from the two-dimensional structure above using RDKit. Computed values describe the parent structure and are provided as a reference for method development — they are not measured data.
- LogP (Crippen)
- 2.85
- Topological polar surface area
- 99.07 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Rings
- 1
- Elemental composition
- C 49.77% · Cl 11.30% · H 5.14% · N 13.39% · O 20.40%
Frequently asked questions
Does hexane-3-thiol come with a certificate of analysis?
Yes. Every pack ships with a certificate of analysis plus the supporting analytical data — HNMR, MS and HPLC or GC traces.
How is hexane-3-thiol uniquely identified?
The InChIKey GFLLSHFWZAVKQJ-UHFFFAOYSA-N identifies the structure unambiguously, so it can be matched against your own registry or a public database.
Is a structure file available for hexane-3-thiol?
Yes. The two-dimensional structure is drawn on this page from the SMILES record, and the SMILES or a molfile can be supplied on request.
What pack sizes are available for hexane-3-thiol?
Standard packs run from milligram to gram quantities and ship from stock. Larger or custom synthesis requirements are quoted on request.
Need this standard, or a related one?
Send the compound name, CAS number or a structure file — we confirm availability, pack size and lead time, usually within one business day.