5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

C18H16OS — CID 24858978

IUPAC5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(c2cccs2)=CC=C(C=O)C1c1ccccc1
InChIInChI=1S/C18H16OS/c1-13-16(17-8-5-11-20-17)10-9-15(12-19)18(13)14-6-3-2-4-7-14/h2-13,18H,1H3
InChIKeyRDTQDADHYIFNQN-UHFFFAOYSA-N
MW280.39 g/mol
LogP4.69
Rot. Bonds3

About 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde

5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 24858978) has the molecular formula C18H16OS and a molecular weight of 280.39 g/mol. Its IUPAC name is 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
PubChem CID24858978
Molecular FormulaC18H16OS
Molecular Weight280.39 g/mol
Exact Mass280.09
IUPAC Name5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1C(c2cccs2)=CC=C(C=O)C1c1ccccc1
InChIInChI=1S/C18H16OS/c1-13-16(17-8-5-11-20-17)10-9-15(12-19)18(13)14-6-3-2-4-7-14/h2-13,18H,1H3
InChIKeyRDTQDADHYIFNQN-UHFFFAOYSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde (CID 24858978) is 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is CC1C(c2cccs2)=CC=C(C=O)C1c1ccccc1.
What is the InChIKey of 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is RDTQDADHYIFNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16OS/c1-13-16(17-8-5-11-20-17)10-9-15(12-19)18(13)14-6-3-2-4-7-14/h2-13,18H,1H3.
What are the key properties of 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde?
5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 280.39 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-phenyl-4-thiophen-2-ylcyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 24858978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).