4-ethynyl-2,3-dihydrothiophene 1-oxide

C6H6OS — CID 89441608

IUPAC4-ethynyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1=CS(=O)CC1
InChIInChI=1S/C6H6OS/c1-2-6-3-4-8(7)5-6/h1,5H,3-4H2
InChIKeyXQJHMLYMVWDOMT-UHFFFAOYSA-N
MW126.18 g/mol
LogP0.66
Rot. Bonds

About 4-ethynyl-2,3-dihydrothiophene 1-oxide

4-ethynyl-2,3-dihydrothiophene 1-oxide (PubChem CID 89441608) has the molecular formula C6H6OS and a molecular weight of 126.18 g/mol. Its IUPAC name is 4-ethynyl-2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name4-ethynyl-2,3-dihydrothiophene 1-oxide
PubChem CID89441608
Molecular FormulaC6H6OS
Molecular Weight126.18 g/mol
Exact Mass126.01
IUPAC Name4-ethynyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1=CS(=O)CC1
InChIInChI=1S/C6H6OS/c1-2-6-3-4-8(7)5-6/h1,5H,3-4H2
InChIKeyXQJHMLYMVWDOMT-UHFFFAOYSA-N
XLogP0.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.18
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethynyl-2,3-dihydrothiophene 1-oxide 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

3-Ethynyl-1-sulfanylidene-2,3-dihydrothiophene 1-oxide
CID 88889991
3-Ethynyl-2,5-dihydrothiophene 1-oxide
CID 88890030
3-Ethynyl-2,3-dihydrothiophene 1-oxide
CID 88890039
3-Ethynyl-4-methyl-2,3-dihydrothiophene 1-oxide
CID 88890317
5-ethynyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 89442092
4-Ethynyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446398
4-Ethynyl-1-sulfanylidene-2,3-dihydrothiophene 1-oxide
CID 89446524
4-Ethynyl-3-methyl-2,3-dihydrothiophene 1-oxide
CID 123138793
4-Ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
CID 123143813

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,3-dihydrothiophene 1-oxide?
The IUPAC name of 4-ethynyl-2,3-dihydrothiophene 1-oxide (CID 89441608) is 4-ethynyl-2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 4-ethynyl-2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 4-ethynyl-2,3-dihydrothiophene 1-oxide is C#CC1=CS(=O)CC1.
What is the InChIKey of 4-ethynyl-2,3-dihydrothiophene 1-oxide?
The InChIKey is XQJHMLYMVWDOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS/c1-2-6-3-4-8(7)5-6/h1,5H,3-4H2.
What are the key properties of 4-ethynyl-2,3-dihydrothiophene 1-oxide?
4-ethynyl-2,3-dihydrothiophene 1-oxide has a molecular weight of 126.18 g/mol, XLogP of 0.66, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 89441608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).