1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C13H15FO2S — CID 106495101

IUPAC1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C13H15FO2S/c14-11-5-3-10(4-6-11)13(15)9-17-8-12-2-1-7-16-12/h3-6,12H,1-2,7-9H2
InChIKeyXVPZUZQSVGQTNY-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495101) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495101
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1ccc(F)cc1
InChIInChI=1S/C13H15FO2S/c14-11-5-3-10(4-6-11)13(15)9-17-8-12-2-1-7-16-12/h3-6,12H,1-2,7-9H2
InChIKeyXVPZUZQSVGQTNY-UHFFFAOYSA-N
XLogP2.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495104
1-(4-fluorophenyl)-3-(oxolan-2-ylmethylsulfanyl)propan-2-one
CID 106495067
1-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495123
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523
1-(4-fluorophenyl)-2-[methyl(oxan-2-ylmethyl)amino]ethanone
CID 61432503
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 3149137
(2S)-2-[[(2R)-oxolan-2-yl]methylsulfanylmethyl]oxolane
CID 129402242
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495101) is 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCO1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is XVPZUZQSVGQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-5-3-10(4-6-11)13(15)9-17-8-12-2-1-7-16-12/h3-6,12H,1-2,7-9H2.
What are the key properties of 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone has a molecular weight of 254.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).