1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

C12H14F2O2S — CID 66105388

IUPAC1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2S/c1-8(5-15)6-17-7-12(16)9-2-3-10(13)11(14)4-9/h2-4,8,15H,5-7H2,1H3
InChIKeyVISDVXUTXRZZAN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.51
Rot. Bonds6

About 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone

1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (PubChem CID 66105388) has the molecular formula C12H14F2O2S and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
PubChem CID66105388
Molecular FormulaC12H14F2O2S
Molecular Weight260.30 g/mol
Exact Mass260.07
IUPAC Name1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone
SMILESCC(CO)CSCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2O2S/c1-8(5-15)6-17-7-12(16)9-2-3-10(13)11(14)4-9/h2-4,8,15H,5-7H2,1H3
InChIKeyVISDVXUTXRZZAN-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxy-2-methylpropyl)sulfanyl-1-(4-hydroxyphenyl)ethanone
CID 66106063
1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoic acid
CID 7154075
N-(4-chloro-2-fluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylacetamide
CID 66103783
(3S)-5-(3,4-difluorophenyl)-3-methyl-5-oxopentanoate
CID 7154074
1-(3,4-difluorophenyl)-2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethanone
CID 112662119
1-(2,5-difluorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752657
1-(3-chlorophenyl)-2-(2-methylbutylsulfanyl)ethanone
CID 107752683
1-(3,4-difluorophenyl)-2-propan-2-ylsulfonylethanone
CID 64637510
3,4-difluoro-N-(5-hydroxy-4-methylpentyl)benzamide
CID 103861935
1-(4-fluorophenyl)-3-(3-hydroxy-2-methylpropyl)sulfanylpropan-2-one
CID 66103856
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone (CID 66105388) is 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is CC(CO)CSCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
The InChIKey is VISDVXUTXRZZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2S/c1-8(5-15)6-17-7-12(16)9-2-3-10(13)11(14)4-9/h2-4,8,15H,5-7H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone?
1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone has a molecular weight of 260.30 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3-hydroxy-2-methylpropyl)sulfanylethanone is sourced from PubChem (CID 66105388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).