5-ethynyl-4-fluorooxathiolane 2,2-dioxide

C5H5FO3S — CID 88889801

IUPAC5-ethynyl-4-fluorooxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)CC1F
InChIInChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2
InChIKeyHCSVCNBFAKUFEM-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.31
Rot. Bonds

About 5-ethynyl-4-fluorooxathiolane 2,2-dioxide

5-ethynyl-4-fluorooxathiolane 2,2-dioxide (PubChem CID 88889801) has the molecular formula C5H5FO3S and a molecular weight of 164.16 g/mol. Its IUPAC name is 5-ethynyl-4-fluorooxathiolane 2,2-dioxide.

Molecular Properties

Compound Name5-ethynyl-4-fluorooxathiolane 2,2-dioxide
PubChem CID88889801
Molecular FormulaC5H5FO3S
Molecular Weight164.16 g/mol
Exact Mass163.99
IUPAC Name5-ethynyl-4-fluorooxathiolane 2,2-dioxide
SMILESC#CC1OS(=O)(=O)CC1F
InChIInChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2
InChIKeyHCSVCNBFAKUFEM-UHFFFAOYSA-N
XLogP-0.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-ethynyl-4-fluorooxathiolane 2,2-dioxide with MolForge

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

Launch Full Analysis

Related Compounds

4-fluoro-5-methylidene-1,2,5-oxadithiolane 2,2,5-trioxide
CID 163421589
4-ethynyl-3,5-difluorooxathiolane 2,2-dioxide
CID 89446970
5-ethynyl-6-methyloxathiane 2,2-dioxide
CID 89446241
4,5-diethynyl-2,2-bis(sulfanylidene)oxathiolane
CID 89446614
5-ethynyl-4-fluoro-2-methoxy-1,2λ5-oxaphospholane 2-oxide
CID 89446117
4,5-diethynyl-2-sulfanylideneoxadithiolane 2-oxide
CID 89446410
4-ethynyl-1,3,2-dioxathiolane 2,2-dioxide
CID 88889496
4-ethynyl-5,5-dimethyloxathiane 2,2-dioxide
CID 89442055
(5-fluoro-2,2-dioxooxathiolan-4-yl) methanesulfonate
CID 155217737
5-ethynyl-3-methyloxathiolane 2,2-dioxide
CID 89445891
5-ethynyl-2-sulfanylideneoxathiolane 2-oxide
CID 88889647
5-fluoro-4,5-dihydro-3H-oxathiepine 2,2-dioxide
CID 89251546

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The IUPAC name of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide (CID 88889801) is 5-ethynyl-4-fluorooxathiolane 2,2-dioxide.
What is the SMILES notation for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The canonical SMILES for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide is C#CC1OS(=O)(=O)CC1F.
What is the InChIKey of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
The InChIKey is HCSVCNBFAKUFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5FO3S/c1-2-5-4(6)3-10(7,8)9-5/h1,4-5H,3H2.
What are the key properties of 5-ethynyl-4-fluorooxathiolane 2,2-dioxide?
5-ethynyl-4-fluorooxathiolane 2,2-dioxide has a molecular weight of 164.16 g/mol, XLogP of -0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-4-fluorooxathiolane 2,2-dioxide is sourced from PubChem (CID 88889801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).