1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone

C12H15FO3S — CID 66128941

IUPAC1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSCCCO)cc1F
InChIInChI=1S/C12H15FO3S/c1-16-12-4-3-9(7-10(12)13)11(15)8-17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyXEQWGEWAAXPUCX-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.13
Rot. Bonds7

About 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone

1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone (PubChem CID 66128941) has the molecular formula C12H15FO3S and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
PubChem CID66128941
Molecular FormulaC12H15FO3S
Molecular Weight258.31 g/mol
Exact Mass258.07
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone
SMILESCOc1ccc(C(=O)CSCCCO)cc1F
InChIInChI=1S/C12H15FO3S/c1-16-12-4-3-9(7-10(12)13)11(15)8-17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyXEQWGEWAAXPUCX-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethanone
CID 43220189
2-amino-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 23354759
2-(4-chlorophenyl)sulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220181
2-butan-2-ylsulfanyl-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43220186
1-(3-fluoro-4-methoxyphenyl)-2-pyrimidin-2-ylsulfanylethanone
CID 43220185
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
2-(3-hydroxypropylsulfanyl)-1-(2-methoxyphenyl)ethanone
CID 66125952
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-(3-fluoro-4-methoxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 62023135
2-(3-fluoro-4-methoxyphenyl)-N-[2-(3-hydroxypropylsulfanyl)ethyl]acetamide
CID 103800898
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979
1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-methylphenyl)ethanone
CID 115736498

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone (CID 66128941) is 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone is COc1ccc(C(=O)CSCCCO)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
The InChIKey is XEQWGEWAAXPUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3S/c1-16-12-4-3-9(7-10(12)13)11(15)8-17-6-2-5-14/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone?
1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone has a molecular weight of 258.31 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-2-(3-hydroxypropylsulfanyl)ethanone is sourced from PubChem (CID 66128941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).