2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene

C13H10S2 — CID 3083681

IUPAC2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene
SMILESC=CC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3
InChIKeyOZUJLEZCMIGWSN-UHFFFAOYSA-N
MW230.36 g/mol
LogP4.32
Rot. Bonds1

About 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene

2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene (PubChem CID 3083681) has the molecular formula C13H10S2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene
PubChem CID3083681
Molecular FormulaC13H10S2
Molecular Weight230.36 g/mol
Exact Mass230.02
IUPAC Name2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene
SMILESC=CC#Cc1ccc(-c2ccc(C)s2)s1
InChIInChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3
InChIKeyOZUJLEZCMIGWSN-UHFFFAOYSA-N
XLogP4.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene (CID 3083681) is 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene is C=CC#Cc1ccc(-c2ccc(C)s2)s1.
What is the InChIKey of 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene?
The InChIKey is OZUJLEZCMIGWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10S2/c1-3-4-5-11-7-9-13(15-11)12-8-6-10(2)14-12/h3,6-9H,1H2,2H3.
What are the key properties of 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene?
2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene has a molecular weight of 230.36 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-1-ynyl-5-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 3083681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).