3-ethynyl-2-methyl-2,5-dihydrothiophene

C7H8S — CID 89441619

IUPAC3-ethynyl-2-methyl-2,5-dihydrothiophene
SMILESC#CC1=CCSC1C
InChIInChI=1S/C7H8S/c1-3-7-4-5-8-6(7)2/h1,4,6H,5H2,2H3
InChIKeyZBLBJIVEEMOMDG-UHFFFAOYSA-N
MW124.21 g/mol
LogP1.68
Rot. Bonds

About 3-ethynyl-2-methyl-2,5-dihydrothiophene

3-ethynyl-2-methyl-2,5-dihydrothiophene (PubChem CID 89441619) has the molecular formula C7H8S and a molecular weight of 124.21 g/mol. Its IUPAC name is 3-ethynyl-2-methyl-2,5-dihydrothiophene.

Molecular Properties

Compound Name3-ethynyl-2-methyl-2,5-dihydrothiophene
PubChem CID89441619
Molecular FormulaC7H8S
Molecular Weight124.21 g/mol
Exact Mass124.03
IUPAC Name3-ethynyl-2-methyl-2,5-dihydrothiophene
SMILESC#CC1=CCSC1C
InChIInChI=1S/C7H8S/c1-3-7-4-5-8-6(7)2/h1,4,6H,5H2,2H3
InChIKeyZBLBJIVEEMOMDG-UHFFFAOYSA-N
XLogP1.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.21
LogP ≤ 51.68
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 3-ethynyl-2-methyl-2,5-dihydrothiophene?
The IUPAC name of 3-ethynyl-2-methyl-2,5-dihydrothiophene (CID 89441619) is 3-ethynyl-2-methyl-2,5-dihydrothiophene.
What is the SMILES notation for 3-ethynyl-2-methyl-2,5-dihydrothiophene?
The canonical SMILES for 3-ethynyl-2-methyl-2,5-dihydrothiophene is C#CC1=CCSC1C.
What is the InChIKey of 3-ethynyl-2-methyl-2,5-dihydrothiophene?
The InChIKey is ZBLBJIVEEMOMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8S/c1-3-7-4-5-8-6(7)2/h1,4,6H,5H2,2H3.
What are the key properties of 3-ethynyl-2-methyl-2,5-dihydrothiophene?
3-ethynyl-2-methyl-2,5-dihydrothiophene has a molecular weight of 124.21 g/mol, XLogP of 1.68, 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-2,5-dihydrothiophene is sourced from PubChem (CID 89441619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).