1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone

C15H20FNOS — CID 114237162

IUPAC1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
SMILESCSC1CCCN(c2ccc(F)cc2C(C)=O)CC1
InChIInChI=1S/C15H20FNOS/c1-11(18)14-10-12(16)5-6-15(14)17-8-3-4-13(19-2)7-9-17/h5-6,10,13H,3-4,7-9H2,1-2H3
InChIKeyPZZGLKBWDLSYSK-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.75
Rot. Bonds3

About 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone

1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone (PubChem CID 114237162) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
PubChem CID114237162
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone
SMILESCSC1CCCN(c2ccc(F)cc2C(C)=O)CC1
InChIInChI=1S/C15H20FNOS/c1-11(18)14-10-12(16)5-6-15(14)17-8-3-4-13(19-2)7-9-17/h5-6,10,13H,3-4,7-9H2,1-2H3
InChIKeyPZZGLKBWDLSYSK-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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Related Compounds

4-fluoro-2-(4-methylsulfanylazepan-1-yl)aniline
CID 114236681
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-fluorophenyl]ethanone
CID 63150976
1-[5-fluoro-2-(4-methoxypiperidin-1-yl)phenyl]ethanone
CID 43216546
1-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]ethanone
CID 61226990
1-[5-fluoro-2-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)phenyl]ethanone
CID 81200280
1-[3-fluoro-4-(4-methylsulfanylpiperidin-1-yl)phenyl]ethanone
CID 114237147
1-(4-fluoro-2-pyrrolidin-1-ylphenyl)ethanone
CID 2113330
1-[5-fluoro-2-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanone
CID 54976767
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-fluorophenyl]ethanone
CID 43581566
1-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-fluorophenyl]ethanone
CID 65320481
1-[5-fluoro-2-(3-phenylpyrrolidin-1-yl)phenyl]ethanone
CID 62132108
5-fluoro-2-(4-methylpiperidin-1-yl)benzoic acid
CID 43312941

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone (CID 114237162) is 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone is CSC1CCCN(c2ccc(F)cc2C(C)=O)CC1.
What is the InChIKey of 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
The InChIKey is PZZGLKBWDLSYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-11(18)14-10-12(16)5-6-15(14)17-8-3-4-13(19-2)7-9-17/h5-6,10,13H,3-4,7-9H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone?
1-[5-fluoro-2-(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-[5-fluoro-2-(4-methylsulfanylazepan-1-yl)phenyl]ethanone is sourced from PubChem (CID 114237162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).