Coumarin 6 | SBID = 1155 | Compound |
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | 70.7 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.9 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 5.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 272.2 | ||
| Sum Formula: | C20H18N2O2S | ||
| M / g/mol: | 350.4 | ||
| Complexity: | 534.0 | ||
| Number of Conformers: | 7.0 |
Identifiers
- Tags: dye
- Name: Coumarin 6
- Preferred Abbreviation: Coumarin 6
- IUPAC Name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one
- CAS: 38215-36-0
- CID: 100334
- InChiKey: VBVAVBCYMYWNOU-UHFFFAOYSA-N
- InChi: InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3
- CanoSmiles: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3
- IsoSmiles: CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4S3
