bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane

C8H12O3S — CID 88593199

IUPACbis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane
SMILESCC#CCS(=O)(O)(O)CC#CC
InChIInChI=1S/C8H12O3S/c1-3-5-7-12(9,10,11)8-6-4-2/h7-8H2,1-2H3,(H2,9,10,11)
InChIKeyYYNXLJMYXNZMQN-UHFFFAOYSA-N
MW188.25 g/mol
LogP0.80
Rot. Bonds2

About bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane

bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane (PubChem CID 88593199) has the molecular formula C8H12O3S and a molecular weight of 188.25 g/mol. Its IUPAC name is bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane.

Molecular Properties

Compound Namebis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane
PubChem CID88593199
Molecular FormulaC8H12O3S
Molecular Weight188.25 g/mol
Exact Mass188.05
IUPAC Namebis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane
SMILESCC#CCS(=O)(O)(O)CC#CC
InChIInChI=1S/C8H12O3S/c1-3-5-7-12(9,10,11)8-6-4-2/h7-8H2,1-2H3,(H2,9,10,11)
InChIKeyYYNXLJMYXNZMQN-UHFFFAOYSA-N
XLogP0.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze bis(but-2-ynyl)-dihydroxy-oxo-λ6-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 bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane?
The IUPAC name of bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane (CID 88593199) is bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane.
What is the SMILES notation for bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane?
The canonical SMILES for bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane is CC#CCS(=O)(O)(O)CC#CC.
What is the InChIKey of bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane?
The InChIKey is YYNXLJMYXNZMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S/c1-3-5-7-12(9,10,11)8-6-4-2/h7-8H2,1-2H3,(H2,9,10,11).
What are the key properties of bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane?
bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane has a molecular weight of 188.25 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-2-ynyl)-dihydroxy-oxo-λ6-sulfane is sourced from PubChem (CID 88593199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).