6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine

C17H16F2O3S — CID 97020731

IUPAC6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine
SMILESC[C@H](c1ccc(F)cc1)[S@@](=O)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H16F2O3S/c1-11(12-2-4-15(18)5-3-12)23(20)9-14-7-16(19)6-13-8-21-10-22-17(13)14/h2-7,11H,8-10H2,1H3/t11-,23+/m1/s1
InChIKeyDLLRHLHUNUZWPB-BGJPBQGDSA-N
MW338.38 g/mol
LogP3.84
Rot. Bonds4

About 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine

6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine (PubChem CID 97020731) has the molecular formula C17H16F2O3S and a molecular weight of 338.38 g/mol. Its IUPAC name is 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine
PubChem CID97020731
Molecular FormulaC17H16F2O3S
Molecular Weight338.38 g/mol
Exact Mass338.08
IUPAC Name6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine
SMILESC[C@H](c1ccc(F)cc1)[S@@](=O)Cc1cc(F)cc2c1OCOC2
InChIInChI=1S/C17H16F2O3S/c1-11(12-2-4-15(18)5-3-12)23(20)9-14-7-16(19)6-13-8-21-10-22-17(13)14/h2-7,11H,8-10H2,1H3/t11-,23+/m1/s1
InChIKeyDLLRHLHUNUZWPB-BGJPBQGDSA-N
XLogP3.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine?
The IUPAC name of 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine (CID 97020731) is 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine.
What is the SMILES notation for 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine?
The canonical SMILES for 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine is C[C@H](c1ccc(F)cc1)[S@@](=O)Cc1cc(F)cc2c1OCOC2.
What is the InChIKey of 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine?
The InChIKey is DLLRHLHUNUZWPB-BGJPBQGDSA-N. The full InChI is InChI=1S/C17H16F2O3S/c1-11(12-2-4-15(18)5-3-12)23(20)9-14-7-16(19)6-13-8-21-10-22-17(13)14/h2-7,11H,8-10H2,1H3/t11-,23+/m1/s1.
What are the key properties of 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine?
6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine has a molecular weight of 338.38 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[[(S)-[(1R)-1-(4-fluorophenyl)ethyl]sulfinyl]methyl]-4H-1,3-benzodioxine is sourced from PubChem (CID 97020731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).