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

C6H6O2S — CID 89446544

IUPAC3-ethynyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2
InChIKeyXVZILPHTEQVZAK-UHFFFAOYSA-N
MW142.18 g/mol
LogP0.18
Rot. Bonds

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

3-ethynyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 89446544) has the molecular formula C6H6O2S and a molecular weight of 142.18 g/mol. Its IUPAC name is 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-ethynyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID89446544
Molecular FormulaC6H6O2S
Molecular Weight142.18 g/mol
Exact Mass142.01
IUPAC Name3-ethynyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1C=CS(=O)(=O)C1
InChIInChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2
InChIKeyXVZILPHTEQVZAK-UHFFFAOYSA-N
XLogP0.18
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 ≤ 50.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Ethenyl-2,3-dihydrothiophene 1,1-dioxide
CID 13809520
3-Ethynyl-1-sulfanylidene-2,3-dihydrothiophene 1-oxide
CID 88889991
3-Ethynyl-2,3-dihydrothiophene 1-oxide
CID 88890039
3-ethynyl-3-methyl-2H-thiophene 1,1-dioxide
CID 88890297
3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 89442093
3-Ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446367
3-Ethynyl-2-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446377
4-Ethynyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446398

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide (CID 89446544) is 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide is C#CC1C=CS(=O)(=O)C1.
What is the InChIKey of 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is XVZILPHTEQVZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2S/c1-2-6-3-4-9(7,8)5-6/h1,3-4,6H,5H2.
What are the key properties of 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide?
3-ethynyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 142.18 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 89446544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).