4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene

C9H14BrF2O3PS — CID 168955398

IUPAC4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene
SMILESCCOP(=O)(OCC)C(F)(F)C1=C(Br)CCS1
InChIInChI=1S/C9H14BrF2O3PS/c1-3-14-16(13,15-4-2)9(11,12)8-7(10)5-6-17-8/h3-6H2,1-2H3
InChIKeyWGRNADUYPFLFAQ-UHFFFAOYSA-N
MW351.15 g/mol
LogP4.59
Rot. Bonds6

About 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene

4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene (PubChem CID 168955398) has the molecular formula C9H14BrF2O3PS and a molecular weight of 351.15 g/mol. Its IUPAC name is 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene.

Molecular Properties

Compound Name4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene
PubChem CID168955398
Molecular FormulaC9H14BrF2O3PS
Molecular Weight351.15 g/mol
Exact Mass349.96
IUPAC Name4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene
SMILESCCOP(=O)(OCC)C(F)(F)C1=C(Br)CCS1
InChIInChI=1S/C9H14BrF2O3PS/c1-3-14-16(13,15-4-2)9(11,12)8-7(10)5-6-17-8/h3-6H2,1-2H3
InChIKeyWGRNADUYPFLFAQ-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene?
The IUPAC name of 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene (CID 168955398) is 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene.
What is the SMILES notation for 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene?
The canonical SMILES for 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene is CCOP(=O)(OCC)C(F)(F)C1=C(Br)CCS1.
What is the InChIKey of 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene?
The InChIKey is WGRNADUYPFLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrF2O3PS/c1-3-14-16(13,15-4-2)9(11,12)8-7(10)5-6-17-8/h3-6H2,1-2H3.
What are the key properties of 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene?
4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene has a molecular weight of 351.15 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[diethoxyphosphoryl(difluoro)methyl]-2,3-dihydrothiophene is sourced from PubChem (CID 168955398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).