5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde

C13H14O2S — CID 7183278

IUPAC5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#CC2(O)CCCCC2)s1
InChIInChI=1S/C13H14O2S/c14-10-12-5-4-11(16-12)6-9-13(15)7-2-1-3-8-13/h4-5,10,15H,1-3,7-8H2
InChIKeyQHBNCKKGYSSDOX-UHFFFAOYSA-N
MW234.32 g/mol
LogP2.61
Rot. Bonds1

About 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde

5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde (PubChem CID 7183278) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde
PubChem CID7183278
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Name5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#CC2(O)CCCCC2)s1
InChIInChI=1S/C13H14O2S/c14-10-12-5-4-11(16-12)6-9-13(15)7-2-1-3-8-13/h4-5,10,15H,1-3,7-8H2
InChIKeyQHBNCKKGYSSDOX-UHFFFAOYSA-N
XLogP2.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde (CID 7183278) is 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde is O=Cc1ccc(C#CC2(O)CCCCC2)s1.
What is the InChIKey of 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde?
The InChIKey is QHBNCKKGYSSDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c14-10-12-5-4-11(16-12)6-9-13(15)7-2-1-3-8-13/h4-5,10,15H,1-3,7-8H2.
What are the key properties of 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde?
5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde has a molecular weight of 234.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-hydroxycyclohexyl)ethynyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 7183278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).