1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone

C17H16F2O2S — CID 18786643

IUPAC1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone
SMILESO=C(CSCCOCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O2S/c18-14-6-7-15(16(19)10-14)17(20)12-22-9-8-21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyUOPADADTSUDMJC-UHFFFAOYSA-N
MW322.38 g/mol
LogP4.10
Rot. Bonds8

About 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone

1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone (PubChem CID 18786643) has the molecular formula C17H16F2O2S and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone
PubChem CID18786643
Molecular FormulaC17H16F2O2S
Molecular Weight322.38 g/mol
Exact Mass322.08
IUPAC Name1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone
SMILESO=C(CSCCOCc1ccccc1)c1ccc(F)cc1F
InChIInChI=1S/C17H16F2O2S/c18-14-6-7-15(16(19)10-14)17(20)12-22-9-8-21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2
InChIKeyUOPADADTSUDMJC-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone?
The IUPAC name of 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone (CID 18786643) is 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone.
What is the SMILES notation for 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone?
The canonical SMILES for 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone is O=C(CSCCOCc1ccccc1)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone?
The InChIKey is UOPADADTSUDMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2S/c18-14-6-7-15(16(19)10-14)17(20)12-22-9-8-21-11-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2.
What are the key properties of 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone?
1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone has a molecular weight of 322.38 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-2-(2-phenylmethoxyethylsulfanyl)ethanone is sourced from PubChem (CID 18786643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).