(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide

C11H8FNO3S — CID 2212524

IUPAC(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)C=C[C@@H]2ONC(c3ccc(F)cc3)=C21
InChIInChI=1S/C11H8FNO3S/c12-8-3-1-7(2-4-8)10-11-9(16-13-10)5-6-17(11,14)15/h1-6,9,13H/t9-/m0/s1
InChIKeyLKKLBINRRMFBCR-VIFPVBQESA-N
MW253.25 g/mol
LogP1.34
Rot. Bonds1

About (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide

(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide (PubChem CID 2212524) has the molecular formula C11H8FNO3S and a molecular weight of 253.25 g/mol. Its IUPAC name is (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide.

Molecular Properties

Compound Name(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
PubChem CID2212524
Molecular FormulaC11H8FNO3S
Molecular Weight253.25 g/mol
Exact Mass253.02
IUPAC Name(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)C=C[C@@H]2ONC(c3ccc(F)cc3)=C21
InChIInChI=1S/C11H8FNO3S/c12-8-3-1-7(2-4-8)10-11-9(16-13-10)5-6-17(11,14)15/h1-6,9,13H/t9-/m0/s1
InChIKeyLKKLBINRRMFBCR-VIFPVBQESA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-Difluorophenyl)-2,5-dihydro-1,2-oxazol-5-yl]methyl methanesulfonate
CID 91144879
(6aR)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 2212523
3-(4-Chlorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 4673148
3-(4-Methylphenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide
CID 132327176

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The IUPAC name of (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide (CID 2212524) is (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide.
What is the SMILES notation for (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The canonical SMILES for (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide is O=S1(=O)C=C[C@@H]2ONC(c3ccc(F)cc3)=C21.
What is the InChIKey of (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
The InChIKey is LKKLBINRRMFBCR-VIFPVBQESA-N. The full InChI is InChI=1S/C11H8FNO3S/c12-8-3-1-7(2-4-8)10-11-9(16-13-10)5-6-17(11,14)15/h1-6,9,13H/t9-/m0/s1.
What are the key properties of (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide?
(6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide has a molecular weight of 253.25 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-(4-fluorophenyl)-2,6a-dihydrothieno[2,3-d][1,2]oxazole 4,4-dioxide is sourced from PubChem (CID 2212524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).