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

C6H6O2S — CID 89446398

IUPAC4-ethynyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1=CS(=O)(=O)CC1
InChIInChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,5H,3-4H2
InChIKeyPMPHZLNNGVJGDQ-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.32
Rot. Bonds

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

4-ethynyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 89446398) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name4-ethynyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID89446398
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name4-ethynyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1=CS(=O)(=O)CC1
InChIInChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,5H,3-4H2
InChIKeyPMPHZLNNGVJGDQ-UHFFFAOYSA-N
XLogP0.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.18
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide (CID 89446398) is 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide is C#CC1=CS(=O)(=O)CC1.
What is the InChIKey of 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is PMPHZLNNGVJGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,5H,3-4H2.
What are the key properties of 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
4-ethynyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 142.18 g/mol, XLogP of 0.32, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 89446398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).