1-(2-methoxyethynyl)-3H-thiophene

C7H8OS — CID 57293750

IUPAC1-(2-methoxyethynyl)-3H-thiophene
SMILESCOC#CS1=CCC=C1
InChIInChI=1S/C7H8OS/c1-8-4-7-9-5-2-3-6-9/h2,5-6H,3H2,1H3
InChIKeyDPYJUOGRKRKBIM-UHFFFAOYSA-N
MW140.21 g/mol
LogP1.54
Rot. Bonds

About 1-(2-methoxyethynyl)-3H-thiophene

1-(2-methoxyethynyl)-3H-thiophene (PubChem CID 57293750) has the molecular formula C7H8OS and a molecular weight of 140.21 g/mol. Its IUPAC name is 1-(2-methoxyethynyl)-3H-thiophene.

Molecular Properties

Compound Name1-(2-methoxyethynyl)-3H-thiophene
PubChem CID57293750
Molecular FormulaC7H8OS
Molecular Weight140.21 g/mol
Exact Mass140.03
IUPAC Name1-(2-methoxyethynyl)-3H-thiophene
SMILESCOC#CS1=CCC=C1
InChIInChI=1S/C7H8OS/c1-8-4-7-9-5-2-3-6-9/h2,5-6H,3H2,1H3
InChIKeyDPYJUOGRKRKBIM-UHFFFAOYSA-N
XLogP1.54
TPSA9.23 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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(2-methoxyethynyl)-3H-thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-butoxyethynyl)-3H-thiophene
CID 56987892
(Z)-1-(ethoxymethylsulfanyl)but-1-ene
CID 10582914

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethynyl)-3H-thiophene?
The IUPAC name of 1-(2-methoxyethynyl)-3H-thiophene (CID 57293750) is 1-(2-methoxyethynyl)-3H-thiophene.
What is the SMILES notation for 1-(2-methoxyethynyl)-3H-thiophene?
The canonical SMILES for 1-(2-methoxyethynyl)-3H-thiophene is COC#CS1=CCC=C1.
What is the InChIKey of 1-(2-methoxyethynyl)-3H-thiophene?
The InChIKey is DPYJUOGRKRKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8OS/c1-8-4-7-9-5-2-3-6-9/h2,5-6H,3H2,1H3.
What are the key properties of 1-(2-methoxyethynyl)-3H-thiophene?
1-(2-methoxyethynyl)-3H-thiophene has a molecular weight of 140.21 g/mol, XLogP of 1.54, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethynyl)-3H-thiophene is sourced from PubChem (CID 57293750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).