1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone

C15H20FNOS — CID 114237539

IUPAC1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
SMILESCSC1CCCN(CC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNOS/c1-19-14-6-3-8-17(9-7-14)11-15(18)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyYCNGDRAFWLCXKX-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.23
Rot. Bonds4

About 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone

1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone (PubChem CID 114237539) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
PubChem CID114237539
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone
SMILESCSC1CCCN(CC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C15H20FNOS/c1-19-14-6-3-8-17(9-7-14)11-15(18)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3
InChIKeyYCNGDRAFWLCXKX-UHFFFAOYSA-N
XLogP3.23
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The IUPAC name of 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone (CID 114237539) is 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone.
What is the SMILES notation for 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The canonical SMILES for 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone is CSC1CCCN(CC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
The InChIKey is YCNGDRAFWLCXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-19-14-6-3-8-17(9-7-14)11-15(18)12-4-2-5-13(16)10-12/h2,4-5,10,14H,3,6-9,11H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone?
1-(3-fluorophenyl)-2-(4-methylsulfanylazepan-1-yl)ethanone has a molecular weight of 281.40 g/mol, XLogP of 3.23, 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-(4-methylsulfanylazepan-1-yl)ethanone is sourced from PubChem (CID 114237539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).