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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
Names and Synonyms:
7,8-Difluoro-6,11-Dihydrodibenzo[B,E]Thiepin-11-Ol
Dibenzo[b,e]thiepin-11-ol, 7,8-difluoro-6,11-dihydro-
7,8-Difluoro-6,11-dihydrodibenzo[b,e]thiepin-11-ol
Identifiers:
SMILES:
OC1c2ccccc2SCc2c1ccc(F)c2F
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.30 g/mol | CAS Common Chemistry |
| 264.29599999999994 g/mol | RDKit | |
| 264.04204238 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 66.42280000000001 | RDKit |
