4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

C11H13FO2S — CID 134896172

IUPAC4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCF)cc1
InChIInChI=1S/C11H13FO2S/c1-9-2-4-11(5-3-9)15(14)8-10(13)6-7-12/h2-5H,6-8H2,1H3/t15-/m1/s1
InChIKeyAJILWHJRSDZNOU-OAHLLOKOSA-N
MW228.29 g/mol
LogP2.03
Rot. Bonds5

About 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one

4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 134896172) has the molecular formula C11H13FO2S and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID134896172
Molecular FormulaC11H13FO2S
Molecular Weight228.29 g/mol
Exact Mass228.06
IUPAC Name4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CCF)cc1
InChIInChI=1S/C11H13FO2S/c1-9-2-4-11(5-3-9)15(14)8-10(13)6-7-12/h2-5H,6-8H2,1H3/t15-/m1/s1
InChIKeyAJILWHJRSDZNOU-OAHLLOKOSA-N
XLogP2.03
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 134896172) is 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CCF)cc1.
What is the InChIKey of 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is AJILWHJRSDZNOU-OAHLLOKOSA-N. The full InChI is InChI=1S/C11H13FO2S/c1-9-2-4-11(5-3-9)15(14)8-10(13)6-7-12/h2-5H,6-8H2,1H3/t15-/m1/s1.
What are the key properties of 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 228.29 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 134896172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).