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Molecule
7,8-Difluoro-6,11-Dihydrodibenzo[B,E]Thiepin-11-Ol
CAS: 1985607-83-7 · C14H10F2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1985607-83-7
- Molecular Formula
- C14H10F2OS
- Molecular Mass
- 264.30 g/mol
Identifiers
CAS Registry Number
1985607-83-7
SMILES
OC1c2ccccc2SCc2c1ccc(F)c2F
InChI Key
OBEXFUFBCNVOKB-UHFFFAOYSA-N
InChI
InChI=1S/C14H10F2OS/c15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h1-6,14,17H,7H2
Names and Synonyms
- 7,8-Difluoro-6,11-Dihydrodibenzo[B,E]Thiepin-11-Ol Systematic Name
- Dibenzo[b,e]thiepin-11-ol, 7,8-difluoro-6,11-dihydro- Synonym
- 7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.30 g/mol | CAS Common Chemistry |
| 264.29599999999994 g/mol | RDKit | |
| 264.296 g/mol | RDKit | |
| 264.289 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C2C(=C1F)CSC=3C=CC=CC3C2O | CAS Common Chemistry |
| InChI | InChI=1S/C14H10F2OS/c15-11-6-5-8-10(13(11)16)7-18-12-4-2-1-3-9(12)14(8)17/h1-6,14,17H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OBEXFUFBCNVOKB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.6522000000000014 | RDKit |
| 3.6522 | RDKit | |
| 3.72 | chempirical lib | |
| Molar Refractivity | 66.42280000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 264.04204238 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 264.30 g/mol. Edit any field — others recompute live.
