(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

C16H15FO3S — CID 67590943

IUPAC(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESO=S1(=O)c2ccccc2C[C@@H](O)CC1c1ccc(F)cc1
InChIInChI=1S/C16H15FO3S/c17-13-7-5-11(6-8-13)16-10-14(18)9-12-3-1-2-4-15(12)21(16,19)20/h1-8,14,16,18H,9-10H2/t14-,16?/m1/s1
InChIKeyFSTIXADOHAESIC-IURRXHLWSA-N
MW306.36 g/mol
LogP2.65
Rot. Bonds1

About (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol

(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (PubChem CID 67590943) has the molecular formula C16H15FO3S and a molecular weight of 306.36 g/mol. Its IUPAC name is (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
PubChem CID67590943
Molecular FormulaC16H15FO3S
Molecular Weight306.36 g/mol
Exact Mass306.07
IUPAC Name(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol
SMILESO=S1(=O)c2ccccc2C[C@@H](O)CC1c1ccc(F)cc1
InChIInChI=1S/C16H15FO3S/c17-13-7-5-11(6-8-13)16-10-14(18)9-12-3-1-2-4-15(12)21(16,19)20/h1-8,14,16,18H,9-10H2/t14-,16?/m1/s1
InChIKeyFSTIXADOHAESIC-IURRXHLWSA-N
XLogP2.65
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol (CID 67590943) is (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is O=S1(=O)c2ccccc2C[C@@H](O)CC1c1ccc(F)cc1.
What is the InChIKey of (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
The InChIKey is FSTIXADOHAESIC-IURRXHLWSA-N. The full InChI is InChI=1S/C16H15FO3S/c17-13-7-5-11(6-8-13)16-10-14(18)9-12-3-1-2-4-15(12)21(16,19)20/h1-8,14,16,18H,9-10H2/t14-,16?/m1/s1.
What are the key properties of (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol?
(4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol has a molecular weight of 306.36 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-fluorophenyl)-1,1-dioxo-2,3,4,5-tetrahydro-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 67590943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).