3,3-difluoro-1-propylsulfinylprop-1-yne

C6H8F2OS — CID 12064754

IUPAC3,3-difluoro-1-propylsulfinylprop-1-yne
SMILESCCCS(=O)C#CC(F)F
InChIInChI=1S/C6H8F2OS/c1-2-4-10(9)5-3-6(7)8/h6H,2,4H2,1H3
InChIKeyLBAAHUZGBYLHHW-UHFFFAOYSA-N
MW166.19 g/mol
LogP1.37
Rot. Bonds2

About 3,3-difluoro-1-propylsulfinylprop-1-yne

3,3-difluoro-1-propylsulfinylprop-1-yne (PubChem CID 12064754) has the molecular formula C6H8F2OS and a molecular weight of 166.19 g/mol. Its IUPAC name is 3,3-difluoro-1-propylsulfinylprop-1-yne.

Molecular Properties

Compound Name3,3-difluoro-1-propylsulfinylprop-1-yne
PubChem CID12064754
Molecular FormulaC6H8F2OS
Molecular Weight166.19 g/mol
Exact Mass166.03
IUPAC Name3,3-difluoro-1-propylsulfinylprop-1-yne
SMILESCCCS(=O)C#CC(F)F
InChIInChI=1S/C6H8F2OS/c1-2-4-10(9)5-3-6(7)8/h6H,2,4H2,1H3
InChIKeyLBAAHUZGBYLHHW-UHFFFAOYSA-N
XLogP1.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.19
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-propylsulfinylprop-1-yne?
The IUPAC name of 3,3-difluoro-1-propylsulfinylprop-1-yne (CID 12064754) is 3,3-difluoro-1-propylsulfinylprop-1-yne.
What is the SMILES notation for 3,3-difluoro-1-propylsulfinylprop-1-yne?
The canonical SMILES for 3,3-difluoro-1-propylsulfinylprop-1-yne is CCCS(=O)C#CC(F)F.
What is the InChIKey of 3,3-difluoro-1-propylsulfinylprop-1-yne?
The InChIKey is LBAAHUZGBYLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2OS/c1-2-4-10(9)5-3-6(7)8/h6H,2,4H2,1H3.
What are the key properties of 3,3-difluoro-1-propylsulfinylprop-1-yne?
3,3-difluoro-1-propylsulfinylprop-1-yne has a molecular weight of 166.19 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-propylsulfinylprop-1-yne is sourced from PubChem (CID 12064754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).