3,4-difluoro-4-phenylsulfanylbutan-2-one

C10H10F2OS — CID 88706429

IUPAC3,4-difluoro-4-phenylsulfanylbutan-2-one
SMILESCC(=O)C(F)C(F)Sc1ccccc1
InChIInChI=1S/C10H10F2OS/c1-7(13)9(11)10(12)14-8-5-3-2-4-6-8/h2-6,9-10H,1H3
InChIKeySXIUIGIVSISWMB-UHFFFAOYSA-N
MW216.25 g/mol
LogP3.00
Rot. Bonds4

About 3,4-difluoro-4-phenylsulfanylbutan-2-one

3,4-difluoro-4-phenylsulfanylbutan-2-one (PubChem CID 88706429) has the molecular formula C10H10F2OS and a molecular weight of 216.25 g/mol. Its IUPAC name is 3,4-difluoro-4-phenylsulfanylbutan-2-one.

Molecular Properties

Compound Name3,4-difluoro-4-phenylsulfanylbutan-2-one
PubChem CID88706429
Molecular FormulaC10H10F2OS
Molecular Weight216.25 g/mol
Exact Mass216.04
IUPAC Name3,4-difluoro-4-phenylsulfanylbutan-2-one
SMILESCC(=O)C(F)C(F)Sc1ccccc1
InChIInChI=1S/C10H10F2OS/c1-7(13)9(11)10(12)14-8-5-3-2-4-6-8/h2-6,9-10H,1H3
InChIKeySXIUIGIVSISWMB-UHFFFAOYSA-N
XLogP3.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,4-difluoro-4-phenylsulfanylbutan-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 3,4-difluoro-4-phenylsulfanylbutan-2-one?
The IUPAC name of 3,4-difluoro-4-phenylsulfanylbutan-2-one (CID 88706429) is 3,4-difluoro-4-phenylsulfanylbutan-2-one.
What is the SMILES notation for 3,4-difluoro-4-phenylsulfanylbutan-2-one?
The canonical SMILES for 3,4-difluoro-4-phenylsulfanylbutan-2-one is CC(=O)C(F)C(F)Sc1ccccc1.
What is the InChIKey of 3,4-difluoro-4-phenylsulfanylbutan-2-one?
The InChIKey is SXIUIGIVSISWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2OS/c1-7(13)9(11)10(12)14-8-5-3-2-4-6-8/h2-6,9-10H,1H3.
What are the key properties of 3,4-difluoro-4-phenylsulfanylbutan-2-one?
3,4-difluoro-4-phenylsulfanylbutan-2-one has a molecular weight of 216.25 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-4-phenylsulfanylbutan-2-one is sourced from PubChem (CID 88706429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).