5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde

C17H16OS — CID 18373022

IUPAC5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#CCCCCc2ccccc2)s1
InChIInChI=1S/C17H16OS/c18-14-17-13-12-16(19-17)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,8H2
InChIKeyYPXBFTBIFYNGFG-UHFFFAOYSA-N
MW268.38 g/mol
LogP4.33
Rot. Bonds5

About 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde

5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde (PubChem CID 18373022) has the molecular formula C17H16OS and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde
PubChem CID18373022
Molecular FormulaC17H16OS
Molecular Weight268.38 g/mol
Exact Mass268.09
IUPAC Name5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde
SMILESO=Cc1ccc(C#CCCCCc2ccccc2)s1
InChIInChI=1S/C17H16OS/c18-14-17-13-12-16(19-17)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,8H2
InChIKeyYPXBFTBIFYNGFG-UHFFFAOYSA-N
XLogP4.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde?
The IUPAC name of 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde (CID 18373022) is 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde.
What is the SMILES notation for 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde?
The canonical SMILES for 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde is O=Cc1ccc(C#CCCCCc2ccccc2)s1.
What is the InChIKey of 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde?
The InChIKey is YPXBFTBIFYNGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16OS/c18-14-17-13-12-16(19-17)11-7-2-1-4-8-15-9-5-3-6-10-15/h3,5-6,9-10,12-14H,1-2,4,8H2.
What are the key properties of 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde?
5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde has a molecular weight of 268.38 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-phenylhex-1-ynyl)thiophene-2-carbaldehyde is sourced from PubChem (CID 18373022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).