3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide

C7H8OS — CID 89446589

IUPAC3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1C=CS(=O)C1C
InChIInChI=1S/C7H8OS/c1-3-7-4-5-9(8)6(7)2/h1,4-7H,2H3
InChIKeyPDHHAXBHWIUFQQ-UHFFFAOYSA-N
MW140.21 g/mol
LogP0.90
Rot. Bonds

About 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide

3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide (PubChem CID 89446589) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide.

Molecular Properties

Compound Name3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
PubChem CID89446589
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
SMILESC#CC1C=CS(=O)C1C
InChIInChI=1S/C7H8OS/c1-3-7-4-5-9(8)6(7)2/h1,4-7H,2H3
InChIKeyPDHHAXBHWIUFQQ-UHFFFAOYSA-N
XLogP0.90
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 ≤ 50.90
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

2,3-Dimethyl-2,3-dihydrothiophene 1-oxide
CID 54398136
3-Ethynyl-1-sulfanylidene-2,3-dihydrothiophene 1-oxide
CID 88889991
3-Ethynyl-2,3-dihydrothiophene 1-oxide
CID 88890039
3-Ethynyl-4-methyl-2,3-dihydrothiophene 1-oxide
CID 88890317
3-ethynyl-3-methyl-2H-thiophene 1-oxide
CID 89441626
3-ethynyl-3,4-dihydro-2H-thiopyran 1-oxide
CID 89441628
3-ethynyl-3,4-dihydro-2H-thiopyran 1,1-dioxide
CID 89442093
3-Prop-1-en-2-yl-2,3-dihydrothiophene 1-oxide
CID 89442302
3-Ethynyl-2-methyl-2,3-dihydrothiophene 1,1-dioxide
CID 89446377
3-Ethynyl-2,5-dimethyl-2,3-dihydrothiophene 1-oxide
CID 117862461
4-Ethynyl-3-methyl-2,3-dihydrothiophene 1-oxide
CID 123138793
4-Ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide
CID 123143813

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide?
The IUPAC name of 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide (CID 89446589) is 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide.
What is the SMILES notation for 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide?
The canonical SMILES for 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide is C#CC1C=CS(=O)C1C.
What is the InChIKey of 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide?
The InChIKey is PDHHAXBHWIUFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-3-7-4-5-9(8)6(7)2/h1,4-7H,2H3.
What are the key properties of 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide?
3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide has a molecular weight of 140.21 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-2-methyl-2,3-dihydrothiophene 1-oxide is sourced from PubChem (CID 89446589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).