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

C11H12F2O2S — CID 134880560

IUPAC4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)F)cc1
InChIInChI=1S/C11H12F2O2S/c1-8-2-4-10(5-3-8)16(15)7-9(14)6-11(12)13/h2-5,11H,6-7H2,1H3/t16-/m1/s1
InChIKeyTWCDXGLYSOEZDA-MRXNPFEDSA-N
MW246.28 g/mol
LogP2.33
Rot. Bonds5

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

4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (PubChem CID 134880560) has the molecular formula C11H12F2O2S and a molecular weight of 246.28 g/mol. Its IUPAC name is 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.

Molecular Properties

Compound Name4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
PubChem CID134880560
Molecular FormulaC11H12F2O2S
Molecular Weight246.28 g/mol
Exact Mass246.05
IUPAC Name4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one
SMILESCc1ccc([S@](=O)CC(=O)CC(F)F)cc1
InChIInChI=1S/C11H12F2O2S/c1-8-2-4-10(5-3-8)16(15)7-9(14)6-11(12)13/h2-5,11H,6-7H2,1H3/t16-/m1/s1
InChIKeyTWCDXGLYSOEZDA-MRXNPFEDSA-N
XLogP2.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one 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 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The IUPAC name of 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one (CID 134880560) is 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one.
What is the SMILES notation for 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The canonical SMILES for 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is Cc1ccc([S@](=O)CC(=O)CC(F)F)cc1.
What is the InChIKey of 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
The InChIKey is TWCDXGLYSOEZDA-MRXNPFEDSA-N. The full InChI is InChI=1S/C11H12F2O2S/c1-8-2-4-10(5-3-8)16(15)7-9(14)6-11(12)13/h2-5,11H,6-7H2,1H3/t16-/m1/s1.
What are the key properties of 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one?
4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one has a molecular weight of 246.28 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-[(R)-(4-methylphenyl)sulfinyl]butan-2-one is sourced from PubChem (CID 134880560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).