4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide

C7H8OS — CID 89446362

IUPAC4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide
SMILESC#CC1=CC(C)S(=O)C1
InChIInChI=1S/C7H8OS/c1-3-7-4-6(2)9(8)5-7/h1,4,6H,5H2,2H3
InChIKeyOOYBZEOJLDJDPC-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.70
Rot. Bonds

About 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide

4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide (PubChem CID 89446362) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide
PubChem CID89446362
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide
SMILESC#CC1=CC(C)S(=O)C1
InChIInChI=1S/C7H8OS/c1-3-7-4-6(2)9(8)5-7/h1,4,6H,5H2,2H3
InChIKeyOOYBZEOJLDJDPC-UHFFFAOYSA-N
XLogP0.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.21
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-2,5-dihydrothiophene 1-oxide?
The IUPAC name of 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide (CID 89446362) is 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide.
What is the SMILES notation for 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide?
The canonical SMILES for 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide is C#CC1=CC(C)S(=O)C1.
What is the InChIKey of 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide?
The InChIKey is OOYBZEOJLDJDPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-3-7-4-6(2)9(8)5-7/h1,4,6H,5H2,2H3.
What are the key properties of 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide?
4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide has a molecular weight of 140.21 g/mol, XLogP of 0.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide is sourced from PubChem (CID 89446362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).