1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene

C17H16F4OS — CID 167433414

IUPAC1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene
SMILESCCCSc1ccc(-c2ccc(OCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H16F4OS/c1-3-9-23-13-8-6-11(15(19)17(13)21)10-5-7-12(22-4-2)16(20)14(10)18/h5-8H,3-4,9H2,1-2H3
InChIKeySELQEDQCHSEUJD-UHFFFAOYSA-N
MW344.37 g/mol
LogP5.81
Rot. Bonds6

About 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene

1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene (PubChem CID 167433414) has the molecular formula C17H16F4OS and a molecular weight of 344.37 g/mol. Its IUPAC name is 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene.

Molecular Properties

Compound Name1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene
PubChem CID167433414
Molecular FormulaC17H16F4OS
Molecular Weight344.37 g/mol
Exact Mass344.09
IUPAC Name1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene
SMILESCCCSc1ccc(-c2ccc(OCC)c(F)c2F)c(F)c1F
InChIInChI=1S/C17H16F4OS/c1-3-9-23-13-8-6-11(15(19)17(13)21)10-5-7-12(22-4-2)16(20)14(10)18/h5-8H,3-4,9H2,1-2H3
InChIKeySELQEDQCHSEUJD-UHFFFAOYSA-N
XLogP5.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.37
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene?
The IUPAC name of 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene (CID 167433414) is 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene.
What is the SMILES notation for 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene?
The canonical SMILES for 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene is CCCSc1ccc(-c2ccc(OCC)c(F)c2F)c(F)c1F.
What is the InChIKey of 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene?
The InChIKey is SELQEDQCHSEUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4OS/c1-3-9-23-13-8-6-11(15(19)17(13)21)10-5-7-12(22-4-2)16(20)14(10)18/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene?
1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene has a molecular weight of 344.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluoro-4-propylsulfanylphenyl)-4-ethoxy-2,3-difluorobenzene is sourced from PubChem (CID 167433414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).