4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide

C8H10OS — CID 123161350

IUPAC4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1=C(C)S(=O)C(C)C1
InChIInChI=1S/C8H10OS/c1-4-8-5-6(2)10(9)7(8)3/h1,6H,5H2,2-3H3
InChIKeyGKUFNYKKXGFRCM-UHFFFAOYSA-N
MW154.23 g/mol
LogP1.43
Rot. Bonds

About 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide

4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide (PubChem CID 123161350) has the molecular formula C8H10OS and a molecular weight of 154.23 g/mol. Its IUPAC name is 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide
PubChem CID123161350
Molecular FormulaC8H10OS
Molecular Weight154.23 g/mol
Exact Mass154.05
IUPAC Name4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1=C(C)S(=O)C(C)C1
InChIInChI=1S/C8H10OS/c1-4-8-5-6(2)10(9)7(8)3/h1,6H,5H2,2-3H3
InChIKeyGKUFNYKKXGFRCM-UHFFFAOYSA-N
XLogP1.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.23
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dipropyl-2,3-dihydrothiophene 1-oxide
CID 129751983
3,4-Dimethyl-2-prop-1-en-2-yl-2,5-dihydrothiophene 1-oxide
CID 22943743
3-Ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide
CID 88890295
4-Ethynyl-2-methyl-2,5-dihydrothiophene 1-oxide
CID 89446362
4-Ethynyl-5-methyl-2,3-dihydrothiophene 1-oxide
CID 123689527
2-ethynyl-4,5-dimethyl-3,6-dihydro-2H-thiopyran
CID 10942649
1-[3-(Methylsulfinylmethyl)but-3-en-1-ynyl]cyclopentene
CID 11458232

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The IUPAC name of 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide (CID 123161350) is 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide is C#CC1=C(C)S(=O)C(C)C1.
What is the InChIKey of 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide?
The InChIKey is GKUFNYKKXGFRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10OS/c1-4-8-5-6(2)10(9)7(8)3/h1,6H,5H2,2-3H3.
What are the key properties of 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide?
4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide has a molecular weight of 154.23 g/mol, XLogP of 1.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 123161350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).