1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone

C13H15FO2S — CID 62997006

IUPAC1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESO=C(CSC1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-10(8-11)13(15)9-17-12-4-6-16-7-5-12/h1-3,8,12H,4-7,9H2
InChIKeyJCNKMQIDXONHRT-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone

1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone (PubChem CID 62997006) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
PubChem CID62997006
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
SMILESO=C(CSC1CCOCC1)c1cccc(F)c1
InChIInChI=1S/C13H15FO2S/c14-11-3-1-2-10(8-11)13(15)9-17-12-4-6-16-7-5-12/h1-3,8,12H,4-7,9H2
InChIKeyJCNKMQIDXONHRT-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylphenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997185
1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(3-fluorophenyl)-2-(oxolan-3-yloxy)ethanone
CID 63559072
2-cyclopentylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 2381216
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
1-(4-fluorophenyl)-3-(oxan-4-ylsulfanyl)propan-1-one
CID 62997340
2-cyclohexylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanone
CID 65139426
2-(cyclopropylmethylamino)-1-(3-fluorophenyl)ethanone
CID 116557703
3-(1,3-dioxolan-2-yl)-1-(3-fluorophenyl)propan-1-one
CID 2758695
1-(2,5-dichlorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997176
N-(2-amino-5-fluorophenyl)-2-(oxan-4-ylsulfanyl)acetamide
CID 62995341
[2-(3-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86245147

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone (CID 62997006) is 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone is O=C(CSC1CCOCC1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
The InChIKey is JCNKMQIDXONHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-3-1-2-10(8-11)13(15)9-17-12-4-6-16-7-5-12/h1-3,8,12H,4-7,9H2.
What are the key properties of 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone?
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone is sourced from PubChem (CID 62997006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).