3,3-difluoro-1-propylsulfonylprop-1-yne

C6H8F2O2S — CID 640374

IUPAC3,3-difluoro-1-propylsulfonylprop-1-yne
SMILESCCCS(=O)(=O)C#CC(F)F
InChIInChI=1S/C6H8F2O2S/c1-2-4-11(9,10)5-3-6(7)8/h6H,2,4H2,1H3
InChIKeyKHDCHBGORMCUNS-UHFFFAOYSA-N
MW182.19 g/mol
LogP1.04
Rot. Bonds2

About 3,3-difluoro-1-propylsulfonylprop-1-yne

3,3-difluoro-1-propylsulfonylprop-1-yne (PubChem CID 640374) has the molecular formula C6H8F2O2S and a molecular weight of 182.19 g/mol. Its IUPAC name is 3,3-difluoro-1-propylsulfonylprop-1-yne.

Molecular Properties

Compound Name3,3-difluoro-1-propylsulfonylprop-1-yne
PubChem CID640374
Molecular FormulaC6H8F2O2S
Molecular Weight182.19 g/mol
Exact Mass182.02
IUPAC Name3,3-difluoro-1-propylsulfonylprop-1-yne
SMILESCCCS(=O)(=O)C#CC(F)F
InChIInChI=1S/C6H8F2O2S/c1-2-4-11(9,10)5-3-6(7)8/h6H,2,4H2,1H3
InChIKeyKHDCHBGORMCUNS-UHFFFAOYSA-N
XLogP1.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-difluoro-1-propylsulfonylprop-1-yne with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-propylsulfonylprop-1-yne?
The IUPAC name of 3,3-difluoro-1-propylsulfonylprop-1-yne (CID 640374) is 3,3-difluoro-1-propylsulfonylprop-1-yne.
What is the SMILES notation for 3,3-difluoro-1-propylsulfonylprop-1-yne?
The canonical SMILES for 3,3-difluoro-1-propylsulfonylprop-1-yne is CCCS(=O)(=O)C#CC(F)F.
What is the InChIKey of 3,3-difluoro-1-propylsulfonylprop-1-yne?
The InChIKey is KHDCHBGORMCUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O2S/c1-2-4-11(9,10)5-3-6(7)8/h6H,2,4H2,1H3.
What are the key properties of 3,3-difluoro-1-propylsulfonylprop-1-yne?
3,3-difluoro-1-propylsulfonylprop-1-yne has a molecular weight of 182.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-propylsulfonylprop-1-yne is sourced from PubChem (CID 640374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).