4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol

C13H12OS2 — CID 14454665

IUPAC4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
SMILESCc1ccc(-c2ccc(C#CCCO)s2)s1
InChIInChI=1S/C13H12OS2/c1-10-5-7-12(15-10)13-8-6-11(16-13)4-2-3-9-14/h5-8,14H,3,9H2,1H3
InChIKeyADQMFRWVCORNJP-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.52
Rot. Bonds2

About 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol

4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol (PubChem CID 14454665) has the molecular formula C13H12OS2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
PubChem CID14454665
Molecular FormulaC13H12OS2
Molecular Weight248.37 g/mol
Exact Mass248.03
IUPAC Name4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol
SMILESCc1ccc(-c2ccc(C#CCCO)s2)s1
InChIInChI=1S/C13H12OS2/c1-10-5-7-12(15-10)13-8-6-11(16-13)4-2-3-9-14/h5-8,14H,3,9H2,1H3
InChIKeyADQMFRWVCORNJP-UHFFFAOYSA-N
XLogP3.52
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol?
The IUPAC name of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol (CID 14454665) is 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol.
What is the SMILES notation for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol?
The canonical SMILES for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol is Cc1ccc(-c2ccc(C#CCCO)s2)s1.
What is the InChIKey of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol?
The InChIKey is ADQMFRWVCORNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12OS2/c1-10-5-7-12(15-10)13-8-6-11(16-13)4-2-3-9-14/h5-8,14H,3,9H2,1H3.
What are the key properties of 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol?
4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol has a molecular weight of 248.37 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]but-3-yn-1-ol is sourced from PubChem (CID 14454665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).