1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene

C13H18F2O2S — CID 55249957

IUPAC1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene
SMILESCCOC(CCSc1ccc(F)cc1F)OCC
InChIInChI=1S/C13H18F2O2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyYVXURWCETNNBGD-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.85
Rot. Bonds8

About 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene

1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene (PubChem CID 55249957) has the molecular formula C13H18F2O2S and a molecular weight of 276.35 g/mol. Its IUPAC name is 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene.

Molecular Properties

Compound Name1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene
PubChem CID55249957
Molecular FormulaC13H18F2O2S
Molecular Weight276.35 g/mol
Exact Mass276.10
IUPAC Name1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene
SMILESCCOC(CCSc1ccc(F)cc1F)OCC
InChIInChI=1S/C13H18F2O2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyYVXURWCETNNBGD-UHFFFAOYSA-N
XLogP3.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene?
The IUPAC name of 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene (CID 55249957) is 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene.
What is the SMILES notation for 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene?
The canonical SMILES for 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene is CCOC(CCSc1ccc(F)cc1F)OCC.
What is the InChIKey of 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene?
The InChIKey is YVXURWCETNNBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O2S/c1-3-16-13(17-4-2)7-8-18-12-6-5-10(14)9-11(12)15/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene?
1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene has a molecular weight of 276.35 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diethoxypropylsulfanyl)-2,4-difluorobenzene is sourced from PubChem (CID 55249957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).