1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone

C15H20FNOS — CID 114237156

IUPAC1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
SMILESCSC1CCCN(c2cccc(F)c2C(C)=O)CC1
InChIInChI=1S/C15H20FNOS/c1-11(18)15-13(16)6-3-7-14(15)17-9-4-5-12(19-2)8-10-17/h3,6-7,12H,4-5,8-10H2,1-2H3
InChIKeyYDMBBIAQKPXRAD-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.75
Rot. Bonds3

About 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone

1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone (PubChem CID 114237156) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
PubChem CID114237156
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
SMILESCSC1CCCN(c2cccc(F)c2C(C)=O)CC1
InChIInChI=1S/C15H20FNOS/c1-11(18)15-13(16)6-3-7-14(15)17-9-4-5-12(19-2)8-10-17/h3,6-7,12H,4-5,8-10H2,1-2H3
InChIKeyYDMBBIAQKPXRAD-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone (CID 114237156) is 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone is CSC1CCCN(c2cccc(F)c2C(C)=O)CC1.
What is the InChIKey of 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The InChIKey is YDMBBIAQKPXRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-11(18)15-13(16)6-3-7-14(15)17-9-4-5-12(19-2)8-10-17/h3,6-7,12H,4-5,8-10H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone has a molecular weight of 281.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(4-methylsulfanylazepan-1-yl)phenyl]ethanone is sourced from PubChem (CID 114237156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).