1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

C13H15FO2S — CID 106495104

IUPAC1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cccc(F)c1
InChIInChI=1S/C13H15FO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyLPBPYQMUGPHZIF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.92
Rot. Bonds5

About 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone

1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (PubChem CID 106495104) has the molecular formula C13H15FO2S and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
PubChem CID106495104
Molecular FormulaC13H15FO2S
Molecular Weight254.33 g/mol
Exact Mass254.08
IUPAC Name1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
SMILESO=C(CSCC1CCCO1)c1cccc(F)c1
InChIInChI=1S/C13H15FO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2
InChIKeyLPBPYQMUGPHZIF-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-(3-bromophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495053
1-(4-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495101
1-(4-methylphenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495051
1-(4-fluorophenyl)-3-(oxolan-2-ylmethylsulfanyl)propan-2-one
CID 106495067
1-(3-fluorophenyl)-2-(oxan-4-ylsulfanyl)ethanone
CID 62997006
1-(2,4-dichlorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495124
2-[2-(3-fluorophenyl)-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 8676139
1-(1-benzofuran-2-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 106495123
3-fluoro-5-(oxolan-2-ylmethylsulfanylmethyl)benzoic acid
CID 106496405
3-(1,3-dioxolan-2-yl)-1-(3-fluorophenyl)propan-1-one
CID 2758695
3-[(3-fluorobenzoyl)-[[(2R)-oxolan-2-yl]methyl]amino]propanoic acid
CID 95540081
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(oxolan-2-ylmethylsulfanyl)ethanone
CID 113221523

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone (CID 106495104) is 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is O=C(CSCC1CCCO1)c1cccc(F)c1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
The InChIKey is LPBPYQMUGPHZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FO2S/c14-11-4-1-3-10(7-11)13(15)9-17-8-12-5-2-6-16-12/h1,3-4,7,12H,2,5-6,8-9H2.
What are the key properties of 1-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone?
1-(3-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-(3-fluorophenyl)-2-(oxolan-2-ylmethylsulfanyl)ethanone is sourced from PubChem (CID 106495104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).