1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone

C12H15FO2S — CID 63856295

IUPAC1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
SMILESCOCCCSc1cccc(F)c1C(C)=O
InChIInChI=1S/C12H15FO2S/c1-9(14)12-10(13)5-3-6-11(12)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyDYPFWUQCZHAFRP-UHFFFAOYSA-N
MW242.31 g/mol
LogP3.16
Rot. Bonds6

About 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone

1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone (PubChem CID 63856295) has the molecular formula C12H15FO2S and a molecular weight of 242.31 g/mol. Its IUPAC name is 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
PubChem CID63856295
Molecular FormulaC12H15FO2S
Molecular Weight242.31 g/mol
Exact Mass242.08
IUPAC Name1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone
SMILESCOCCCSc1cccc(F)c1C(C)=O
InChIInChI=1S/C12H15FO2S/c1-9(14)12-10(13)5-3-6-11(12)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3
InChIKeyDYPFWUQCZHAFRP-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855818
2-fluoro-6-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 79522698
1-[2-[butan-2-yl(2-methoxyethyl)amino]-6-fluorophenyl]ethanone
CID 55000062
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
(1S)-1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855634
1-[2-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63855457
2-amino-4-fluoro-5-(3-methoxypropylsulfanyl)benzoic acid
CID 63857410
1-(2-chloro-6-fluorophenyl)-4-methoxybutan-1-one
CID 115815531
1-[3-fluoro-4-(3-methoxypropylsulfanyl)phenyl]ethanol
CID 63856190
2-[3-(2-methoxyethoxy)propylsulfanyl]benzoic acid
CID 103408928
methyl 2-[4-(2-methoxycarbonylphenyl)sulfanylbutylsulfanyl]benzoate
CID 139077715
2-fluoro-6-[2-methoxyethyl(3-methoxypropyl)amino]benzoic acid
CID 79511951

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone?
The IUPAC name of 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone (CID 63856295) is 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone?
The canonical SMILES for 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone is COCCCSc1cccc(F)c1C(C)=O.
What is the InChIKey of 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone?
The InChIKey is DYPFWUQCZHAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2S/c1-9(14)12-10(13)5-3-6-11(12)16-8-4-7-15-2/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone?
1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone has a molecular weight of 242.31 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(3-methoxypropylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 63856295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).