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

C7H8O2S — CID 89446367

IUPAC3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1CS(=O)(=O)C=C1C
InChIInChI=1S/C7H8O2S/c1-3-7-5-10(8,9)4-6(7)2/h1,4,7H,5H2,2H3
InChIKeyDZYKRAFAPQZNID-UHFFFAOYSA-N
MW156.21 g/mol
LogP0.57
Rot. Bonds

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

3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide (PubChem CID 89446367) has the molecular formula C7H8O2S and a molecular weight of 156.21 g/mol. Its IUPAC name is 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide
PubChem CID89446367
Molecular FormulaC7H8O2S
Molecular Weight156.21 g/mol
Exact Mass156.02
IUPAC Name3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide
SMILESC#CC1CS(=O)(=O)C=C1C
InChIInChI=1S/C7H8O2S/c1-3-7-5-10(8,9)4-6(7)2/h1,4,7H,5H2,2H3
InChIKeyDZYKRAFAPQZNID-UHFFFAOYSA-N
XLogP0.57
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 50.57
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

3,4-Dimethyl-2,3-dihydrothiophene 1,1-dioxide
CID 20375409
3-Ethynyl-4-methyl-2,3-dihydrothiophene 1-oxide
CID 88890317
2,3-Dimethyl-4-methylsulfonylbut-1-ene
CID 89309312
3-Ethynyl-2-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446377
4-Ethynyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446398
3-Ethynyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446544
4-Ethynyl-3-methyl-2,3-dihydrothiophene 1-oxide
CID 123138793
2-Ethylsulfonylpent-1-en-4-yne
CID 97628908

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The IUPAC name of 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide (CID 89446367) is 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide.
What is the SMILES notation for 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The canonical SMILES for 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide is C#CC1CS(=O)(=O)C=C1C.
What is the InChIKey of 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
The InChIKey is DZYKRAFAPQZNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O2S/c1-3-7-5-10(8,9)4-6(7)2/h1,4,7H,5H2,2H3.
What are the key properties of 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide?
3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide has a molecular weight of 156.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-4-methyl-2,3-dihydrothiophene 1,1-dioxide is sourced from PubChem (CID 89446367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).