2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene

C13H18S — CID 59470907

IUPAC2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene
SMILESCC(C)C#Cc1ccc(CC(C)C)s1
InChIInChI=1S/C13H18S/c1-10(2)5-6-12-7-8-13(14-12)9-11(3)4/h7-8,10-11H,9H2,1-4H3
InChIKeyKFOKRCJLMGKMOG-UHFFFAOYSA-N
MW206.35 g/mol
LogP3.95
Rot. Bonds2

About 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene

2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene (PubChem CID 59470907) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene.

Molecular Properties

Compound Name2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene
PubChem CID59470907
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene
SMILESCC(C)C#Cc1ccc(CC(C)C)s1
InChIInChI=1S/C13H18S/c1-10(2)5-6-12-7-8-13(14-12)9-11(3)4/h7-8,10-11H,9H2,1-4H3
InChIKeyKFOKRCJLMGKMOG-UHFFFAOYSA-N
XLogP3.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene?
The IUPAC name of 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene (CID 59470907) is 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene.
What is the SMILES notation for 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene?
The canonical SMILES for 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene is CC(C)C#Cc1ccc(CC(C)C)s1.
What is the InChIKey of 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene?
The InChIKey is KFOKRCJLMGKMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-10(2)5-6-12-7-8-13(14-12)9-11(3)4/h7-8,10-11H,9H2,1-4H3.
What are the key properties of 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene?
2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene has a molecular weight of 206.35 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-1-ynyl)-5-(2-methylpropyl)thiophene is sourced from PubChem (CID 59470907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).