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Acetylthiocholine | SBID = 1621 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 42.4 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 0.7 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 1.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 2.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 134.5 | ||
| Sum Formula: | C7H16NOS+ | ||
| M / g/mol: | 162.28 | ||
| Complexity: | 117.0 | ||
| Number of Conformers: | 8.0 |
Identifiers
- Tags: cation, typical guest, charged
- Name: Acetylthiocholine
- Preferred Abbreviation: Acetylthiocholine
- IUPAC Name: 2-acetylsulfanylethyl(trimethyl)azanium
- CAS: 4468-05-7
- CID: 20544
- InChiKey: GFFIJCYHQYHUHB-UHFFFAOYSA-N
- InChi: InChI=1S/C7H16NOS/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
- CanoSmiles: CC(=O)SCC[N+](C)(C)C
- IsoSmiles: CC(=O)SCC[N+](C)(C)C
