| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 27th, 2004 | 8 | No |
Popular Name: 3-Methyl-2-butyl isothiocyanate 3-Methyl-2-butyl isothiocyanate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 201224-92-2 , 745783-99-7
None
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.06 | 4.52 | -26.6 | 1 | 1 | 1 | 14 | 130.236 | 2 | ↓ |
| Hi High (pH 8-9.5) | 3.06 | 4.04 | -1.71 | 0 | 1 | 0 | 12 | 129.228 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| BP | 164-167° | Fluorochem |
| Purity | 99% | Fluorochem |
| Warnings | IRRITANT-HARMFUL | Matrix Scientific |
No pre-computed analogs available. Try a structural similarity search.