6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine

C19H21FO3S — CID 97018859

IUPAC6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine
SMILESCC(C)c1ccc(C[S@](=O)Cc2cc(F)cc3c2OCOC3)cc1
InChIInChI=1S/C19H21FO3S/c1-13(2)15-5-3-14(4-6-15)10-24(21)11-17-8-18(20)7-16-9-22-12-23-19(16)17/h3-8,13H,9-12H2,1-2H3/t24-/m0/s1
InChIKeyHRHXRTIPSZHLPL-DEOSSOPVSA-N
MW348.44 g/mol
LogP4.26
Rot. Bonds5

About 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine

6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine (PubChem CID 97018859) has the molecular formula C19H21FO3S and a molecular weight of 348.44 g/mol. Its IUPAC name is 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine
PubChem CID97018859
Molecular FormulaC19H21FO3S
Molecular Weight348.44 g/mol
Exact Mass348.12
IUPAC Name6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine
SMILESCC(C)c1ccc(C[S@](=O)Cc2cc(F)cc3c2OCOC3)cc1
InChIInChI=1S/C19H21FO3S/c1-13(2)15-5-3-14(4-6-15)10-24(21)11-17-8-18(20)7-16-9-22-12-23-19(16)17/h3-8,13H,9-12H2,1-2H3/t24-/m0/s1
InChIKeyHRHXRTIPSZHLPL-DEOSSOPVSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 54.26
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)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine?
The IUPAC name of 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine (CID 97018859) is 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine.
What is the SMILES notation for 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine?
The canonical SMILES for 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine is CC(C)c1ccc(C[S@](=O)Cc2cc(F)cc3c2OCOC3)cc1.
What is the InChIKey of 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine?
The InChIKey is HRHXRTIPSZHLPL-DEOSSOPVSA-N. The full InChI is InChI=1S/C19H21FO3S/c1-13(2)15-5-3-14(4-6-15)10-24(21)11-17-8-18(20)7-16-9-22-12-23-19(16)17/h3-8,13H,9-12H2,1-2H3/t24-/m0/s1.
What are the key properties of 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine?
6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine has a molecular weight of 348.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-8-[[(S)-(4-propan-2-ylphenyl)methylsulfinyl]methyl]-4H-1,3-benzodioxine is sourced from PubChem (CID 97018859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).