1-(Phenoxathiin-3-yl)ethan-1-one | SBID = 433 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C14H10O2S | ||
| M / g/mol: | 242.29 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: typical guest
- Name: 1-(Phenoxathiin-3-yl)ethan-1-one
- Preferred Abbreviation: 1-(Phenoxathiin-3-yl)ethan-1-one
- IUPAC Name: 1-(phenoxathiin-3-yl)ethan-1-one
- CAS:
- CID: -81
- InChiKey: FVTOCDRZMDMSRE-UHFFFAOYSA-N
- InChi: InChI=1S/C14H10O2S/c1-9(15)10-6-7-14-12(8-10)16-11-4-2-3-5-13(11)17-14/h2-8H,1H3
- CanoSmiles: O=C(C1=CC2=C(C=C1)SC3=CC=CC=C3O2)C
- IsoSmiles: O=C(C)C1=CC2=C(SC3=C(O2)C=CC=C3)C=C1
