2-ethynyl-5-methylthiophene

C7H6S — CID 11007885

IUPAC2-ethynyl-5-methylthiophene
SMILESC#Cc1ccc(C)s1
InChIInChI=1S/C7H6S/c1-3-7-5-4-6(2)8-7/h1,4-5H,2H3
InChIKeyZDCWYRXEXHPFGS-UHFFFAOYSA-N
MW122.19 g/mol
LogP2.04
Rot. Bonds

About 2-ethynyl-5-methylthiophene

2-ethynyl-5-methylthiophene (PubChem CID 11007885) has the molecular formula C7H6S and a molecular weight of 122.19 g/mol. Its IUPAC name is 2-ethynyl-5-methylthiophene.

Molecular Properties

Compound Name2-ethynyl-5-methylthiophene
PubChem CID11007885
Molecular FormulaC7H6S
Molecular Weight122.19 g/mol
Exact Mass122.02
IUPAC Name2-ethynyl-5-methylthiophene
SMILESC#Cc1ccc(C)s1
InChIInChI=1S/C7H6S/c1-3-7-5-4-6(2)8-7/h1,4-5H,2H3
InChIKeyZDCWYRXEXHPFGS-UHFFFAOYSA-N
XLogP2.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.19
LogP ≤ 52.04
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 2-ethynyl-5-methylthiophene?
The IUPAC name of 2-ethynyl-5-methylthiophene (CID 11007885) is 2-ethynyl-5-methylthiophene.
What is the SMILES notation for 2-ethynyl-5-methylthiophene?
The canonical SMILES for 2-ethynyl-5-methylthiophene is C#Cc1ccc(C)s1.
What is the InChIKey of 2-ethynyl-5-methylthiophene?
The InChIKey is ZDCWYRXEXHPFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6S/c1-3-7-5-4-6(2)8-7/h1,4-5H,2H3.
What are the key properties of 2-ethynyl-5-methylthiophene?
2-ethynyl-5-methylthiophene has a molecular weight of 122.19 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5-methylthiophene is sourced from PubChem (CID 11007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).