buta-1,3-diynyl(pentafluoro)-lambda6-sulfane

C4HF5S — CID 13005308

IUPACbuta-1,3-diynyl(pentafluoro)-lambda6-sulfane
SMILESC#CC#CS(F)(F)(F)(F)F
InChIInChI=1S/C4HF5S/c1-2-3-4-10(5,6,7,8)9/h1H
InChIKeyUMZJJKHOOJPIHN-UHFFFAOYSA-N
MW176.11 g/mol
LogP2.88
Rot. Bonds

About buta-1,3-diynyl(pentafluoro)-lambda6-sulfane

buta-1,3-diynyl(pentafluoro)-lambda6-sulfane (PubChem CID 13005308) has the molecular formula C4HF5S and a molecular weight of 176.11 g/mol. Its IUPAC name is buta-1,3-diynyl(pentafluoro)-lambda6-sulfane.

Molecular Properties

Compound Namebuta-1,3-diynyl(pentafluoro)-lambda6-sulfane
PubChem CID13005308
Molecular FormulaC4HF5S
Molecular Weight176.11 g/mol
Exact Mass175.97
IUPAC Namebuta-1,3-diynyl(pentafluoro)-lambda6-sulfane
SMILESC#CC#CS(F)(F)(F)(F)F
InChIInChI=1S/C4HF5S/c1-2-3-4-10(5,6,7,8)9/h1H
InChIKeyUMZJJKHOOJPIHN-UHFFFAOYSA-N
XLogP2.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.11
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze buta-1,3-diynyl(pentafluoro)-lambda6-sulfane 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 buta-1,3-diynyl(pentafluoro)-lambda6-sulfane?
The IUPAC name of buta-1,3-diynyl(pentafluoro)-lambda6-sulfane (CID 13005308) is buta-1,3-diynyl(pentafluoro)-lambda6-sulfane.
What is the SMILES notation for buta-1,3-diynyl(pentafluoro)-lambda6-sulfane?
The canonical SMILES for buta-1,3-diynyl(pentafluoro)-lambda6-sulfane is C#CC#CS(F)(F)(F)(F)F.
What is the InChIKey of buta-1,3-diynyl(pentafluoro)-lambda6-sulfane?
The InChIKey is UMZJJKHOOJPIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HF5S/c1-2-3-4-10(5,6,7,8)9/h1H.
What are the key properties of buta-1,3-diynyl(pentafluoro)-lambda6-sulfane?
buta-1,3-diynyl(pentafluoro)-lambda6-sulfane has a molecular weight of 176.11 g/mol, XLogP of 2.88, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diynyl(pentafluoro)-lambda6-sulfane is sourced from PubChem (CID 13005308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).