5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde

C18H14O2S — CID 169332998

IUPAC5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
SMILESCSc1ccc(-c2cccc(-c3ccc(C=O)o3)c2)cc1
InChIInChI=1S/C18H14O2S/c1-21-17-8-5-13(6-9-17)14-3-2-4-15(11-14)18-10-7-16(12-19)20-18/h2-12H,1H3
InChIKeyZSXMSYSOPMKZMX-UHFFFAOYSA-N
MW294.38 g/mol
LogP5.15
Rot. Bonds4

About 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde

5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde (PubChem CID 169332998) has the molecular formula C18H14O2S and a molecular weight of 294.38 g/mol. Its IUPAC name is 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
PubChem CID169332998
Molecular FormulaC18H14O2S
Molecular Weight294.38 g/mol
Exact Mass294.07
IUPAC Name5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde
SMILESCSc1ccc(-c2cccc(-c3ccc(C=O)o3)c2)cc1
InChIInChI=1S/C18H14O2S/c1-21-17-8-5-13(6-9-17)14-3-2-4-15(11-14)18-10-7-16(12-19)20-18/h2-12H,1H3
InChIKeyZSXMSYSOPMKZMX-UHFFFAOYSA-N
XLogP5.15
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.38
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methylsulfanylphenyl)furan-2-carbaldehyde
CID 4674822
5-[3-(3-fluoro-4-methylphenyl)phenyl]furan-2-carbaldehyde
CID 169332976
5-[3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]furan-2-carbaldehyde
CID 169335271
3-[4-(5-formylfuran-2-yl)phenyl]benzoic acid
CID 169334403
5-(3-methylsulfanyl-1H-indol-5-yl)furan-2-carbaldehyde
CID 169335127
5-[3-(4,6-dimethoxypyrimidin-2-yl)phenyl]furan-2-carbaldehyde
CID 169332740
5-(4-propylsulfanylphenyl)furan-2-carbaldehyde
CID 169333150
5-(3-iodo-4-methylphenyl)furan-2-carbaldehyde
CID 130498195
5-[3-(2,3,4,5,6-pentafluorophenoxy)phenyl]furan-2-carbaldehyde
CID 169333082
5-[3-(4-fluorophenoxy)phenyl]furan-2-carbaldehyde
CID 169334086
5-(3-cyclopropyloxyphenyl)furan-2-carbaldehyde
CID 106886623
5-(4-formylphenyl)furan-2-carbaldehyde
CID 7183276

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde?
The IUPAC name of 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde (CID 169332998) is 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde?
The canonical SMILES for 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde is CSc1ccc(-c2cccc(-c3ccc(C=O)o3)c2)cc1.
What is the InChIKey of 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde?
The InChIKey is ZSXMSYSOPMKZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O2S/c1-21-17-8-5-13(6-9-17)14-3-2-4-15(11-14)18-10-7-16(12-19)20-18/h2-12H,1H3.
What are the key properties of 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde?
5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde has a molecular weight of 294.38 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methylsulfanylphenyl)phenyl]furan-2-carbaldehyde is sourced from PubChem (CID 169332998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).