2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide

C13H18FNO3S — CID 54993240

IUPAC2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(O)CN(C)C(=O)CSc1ccccc1F
InChIInChI=1S/C13H18FNO3S/c1-15(7-10(16)8-18-2)13(17)9-19-12-6-4-3-5-11(12)14/h3-6,10,16H,7-9H2,1-2H3
InChIKeyXIRRLCYRPXIHKV-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.38
Rot. Bonds7

About 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide

2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide (PubChem CID 54993240) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
PubChem CID54993240
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide
SMILESCOCC(O)CN(C)C(=O)CSc1ccccc1F
InChIInChI=1S/C13H18FNO3S/c1-15(7-10(16)8-18-2)13(17)9-19-12-6-4-3-5-11(12)14/h3-6,10,16H,7-9H2,1-2H3
InChIKeyXIRRLCYRPXIHKV-UHFFFAOYSA-N
XLogP1.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-Dimethylmorpholin-4-yl)-2-phenylsulfanylethanone
CID 4387420
1-Acetyl-4-[2-(phenylthio)ethyl]-1,4-diazepan-6-ol
CID 70750087
1-(4-Fluorophenyl)sulfanyl-3-[methyl(3-propylsulfanylpropyl)amino]propan-2-ol
CID 70388861
2-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390797
2-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypiperidin-1-yl)ethanone
CID 43390825
2-(4-Fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390954
2-(2-Fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 43390973
2-(4-fluorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391171
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxypropyl)acetamide
CID 43391201
2-(4-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391812
2-(2-Fluorophenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43391864
3-(2-Fluorophenyl)sulfanyl-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 43393828

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The IUPAC name of 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide (CID 54993240) is 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide.
What is the SMILES notation for 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The canonical SMILES for 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide is COCC(O)CN(C)C(=O)CSc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
The InChIKey is XIRRLCYRPXIHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-15(7-10(16)8-18-2)13(17)9-19-12-6-4-3-5-11(12)14/h3-6,10,16H,7-9H2,1-2H3.
What are the key properties of 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide?
2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide has a molecular weight of 287.36 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylacetamide is sourced from PubChem (CID 54993240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).